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| SMILES: | OC1(C2C3=CCC4C(CCC5C(C)(C)C(O)CCC45C)(C)C3(CCC2(CCC1C)C(=O)[ O-])C)C |
| InChI: | InChI=1/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=164.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.702 g/mol | logS: -7.03608 | SlogP: 4.8697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119787 | Sterimol/B1: 2.92225 | Sterimol/B2: 3.43148 | Sterimol/B3: 5.54059 | |||
| Sterimol/B4: 7.19292 | Sterimol/L: 17.5876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.155 | Positive charged surface: 470.875 | Negative charged surface: 188.281 | Volume: 493.375 | |||
| Hydrophobic surface: 460.476 | Hydrophilic surface: 198.679 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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