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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C(=O)[O-])C)C)C1(C )C)C |
| InChI: | InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=179.627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.703 g/mol | logS: -8.8822 | SlogP: 5.7548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119833 | Sterimol/B1: 2.66761 | Sterimol/B2: 3.81165 | Sterimol/B3: 4.77398 | |||
| Sterimol/B4: 7.26008 | Sterimol/L: 17.6348 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.888 | Positive charged surface: 472.146 | Negative charged surface: 187.743 | Volume: 483.25 | |||
| Hydrophobic surface: 481.456 | Hydrophilic surface: 178.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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