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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OCC(C)C)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C30H35NO10/c1-12(2)11-39-18-7-5-6-15-21(18)28(36)24-23(26(15)34)27(35)16-9-30(38,14(4)32)10-19(22(16)29(24)37)41-20-8-17(31)25(33)13(3)40-20/h5-7,12-13,17,19-20,25,33,35,37-38H,8-11,31H2,1-4H3/p+1/t13-,17+,19-,20-,25-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.615 g/mol | logS: -4.74586 | SlogP: 1.43377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738999 | Sterimol/B1: 2.19998 | Sterimol/B2: 5.05915 | Sterimol/B3: 6.65962 | |||
| Sterimol/B4: 9.1047 | Sterimol/L: 18.0877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 856.689 | Positive charged surface: 608.049 | Negative charged surface: 248.64 | Volume: 519.625 | |||
| Hydrophobic surface: 541.302 | Hydrophilic surface: 315.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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