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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(=O)[O-])(C)C)C)C1(C )C)C |
| InChI: | InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22-,23-,27-,28+,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=159.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.703 g/mol | logS: -8.8822 | SlogP: 5.8989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142322 | Sterimol/B1: 2.0998 | Sterimol/B2: 3.69466 | Sterimol/B3: 6.47524 | |||
| Sterimol/B4: 6.85635 | Sterimol/L: 17.315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.554 | Positive charged surface: 476.089 | Negative charged surface: 193.465 | Volume: 485.75 | |||
| Hydrophobic surface: 478.165 | Hydrophilic surface: 191.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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