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| SMILES: | O1C(C)C(OC2OC(C)C(OC3OC(C)C(=O)CC3)C(O)C2)C([NH+](C)C)CC1OC1 CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2)C(OC)=O |
| InChI: | InChI=1/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28+,29+,30+,31+,35+,39+,40+,42+/m0/s1 |
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Potential Energy Epot(MMFF94)=160.634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 812.886 g/mol | logS: -6.54519 | SlogP: 1.8361 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770899 | Sterimol/B1: 3.23288 | Sterimol/B2: 3.75991 | Sterimol/B3: 6.06084 | |||
| Sterimol/B4: 11.1716 | Sterimol/L: 26.4923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1141.65 | Positive charged surface: 832.398 | Negative charged surface: 309.254 | Volume: 743.875 | |||
| Hydrophobic surface: 783.812 | Hydrophilic surface: 357.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 14 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 13 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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