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| SMILES: | OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OC)=O)C)=C C3=O)C)C |
| InChI: | InChI=1/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23+,24-,27-,28+,29-,30+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=254.646 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.721 g/mol | logS: -7.90986 | SlogP: 6.501 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.157389 | Sterimol/B1: 2.01584 | Sterimol/B2: 4.60868 | Sterimol/B3: 5.5173 | |||
| Sterimol/B4: 7.11154 | Sterimol/L: 17.9855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.804 | Positive charged surface: 497.433 | Negative charged surface: 188.37 | Volume: 493 | |||
| Hydrophobic surface: 507.292 | Hydrophilic surface: 178.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.