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| SMILES: | O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(C=C1)C)C |
| InChI: | InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,18-20,22-25H,6-12,14,16-17H2,1-5H3/t19-,20+,22-,23+,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=197.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -11.3691 | SlogP: 7.4528 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0843222 | Sterimol/B1: 3.52068 | Sterimol/B2: 3.85957 | Sterimol/B3: 4.40821 | |||
| Sterimol/B4: 6.90752 | Sterimol/L: 18.8352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.556 | Positive charged surface: 469.964 | Negative charged surface: 184.592 | Volume: 423.875 | |||
| Hydrophobic surface: 517.75 | Hydrophilic surface: 136.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.