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| SMILES: | O1C(C)C(O)C(NC(=O)C([NH3+])C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c 3c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C30H34N2O11/c1-11(31)29(39)32-16-8-19(42-12(2)24(16)34)43-18-10-30(40,13(3)33)9-15-21(18)28(38)23-22(26(15)36)25(35)14-6-5-7-17(41-4)20(14)27(23)37/h5-7,11-12,16,18-19,24,34,36,38,40H,8-10,31H2,1-4H3,(H,32,39)/p+1/t11-,12+,16-,18-,19+,24-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 599.613 g/mol | logS: -4.51489 | SlogP: -0.08773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0997868 | Sterimol/B1: 2.12862 | Sterimol/B2: 4.9211 | Sterimol/B3: 8.54107 | |||
| Sterimol/B4: 8.77819 | Sterimol/L: 21.8373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 861.478 | Positive charged surface: 610.302 | Negative charged surface: 251.176 | Volume: 530.375 | |||
| Hydrophobic surface: 538.768 | Hydrophilic surface: 322.71 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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