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| SMILES: | OC1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(C1)CC(=O)CC2)C)C |
| InChI: | InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,24+,25+,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=179.852 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.663 g/mol | logS: -9.29527 | SlogP: 6.6476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655586 | Sterimol/B1: 3.53187 | Sterimol/B2: 3.78314 | Sterimol/B3: 4.67322 | |||
| Sterimol/B4: 5.99781 | Sterimol/L: 18.5215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.468 | Positive charged surface: 495.049 | Negative charged surface: 176.419 | Volume: 436.25 | |||
| Hydrophobic surface: 505.809 | Hydrophilic surface: 165.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.