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| SMILES: | O1C(C)C([O-])C([NH2+]Cc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O )c3c(C1=O)c(OC)ccc3)c2O)C(O)C |
| InChI: | InChI=1/C34H36NO10/c1-16-29(37)21(35-15-18-8-5-4-6-9-18)12-24(44-16)45-23-14-34(42,17(2)36)13-20-26(23)33(41)28-27(31(20)39)30(38)19-10-7-11-22(43-3)25(19)32(28)40/h4-11,16-17,21,23-24,29,35-36,39,41-42H,12-15H2,1-3H3/q-1/p+1/t16-,17-,21+,23-,24-,29+,34-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 619.667 g/mol | logS: -5.71607 | SlogP: 2.42567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146633 | Sterimol/B1: 2.21273 | Sterimol/B2: 6.67577 | Sterimol/B3: 8.83082 | |||
| Sterimol/B4: 9.68086 | Sterimol/L: 22.068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 910.821 | Positive charged surface: 602.596 | Negative charged surface: 308.225 | Volume: 568.875 | |||
| Hydrophobic surface: 665.895 | Hydrophilic surface: 244.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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