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| SMILES: | O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC([NH+](C)C)C2 OC(=O)CCC(OCC)=O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C |
| InChI: | InChI=1/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/p+1/t22-,23+,24-,25-,26+,27+,28-,29-,32-,34+,35-,36-,37-,38-,40-,41-,42-,43-/m1/s1 |
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Potential Energy Epot(MMFF94)=187.342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 863.072 g/mol | logS: -4.64692 | SlogP: 1.2627 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.412372 | Sterimol/B1: 5.40015 | Sterimol/B2: 6.00202 | Sterimol/B3: 7.88236 | |||
| Sterimol/B4: 11.4212 | Sterimol/L: 17.5626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1093.69 | Positive charged surface: 795.493 | Negative charged surface: 298.196 | Volume: 845.875 | |||
| Hydrophobic surface: 715.965 | Hydrophilic surface: 377.725 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 13 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 18 | ||||||
| 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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