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| SMILES: | OC1CC2=CC(=O)C3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=165.831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.701 g/mol | logS: -10.2432 | SlogP: 7.2038 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0635261 | Sterimol/B1: 2.55513 | Sterimol/B2: 4.21378 | Sterimol/B3: 4.72248 | |||
| Sterimol/B4: 6.195 | Sterimol/L: 20.6116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.136 | Positive charged surface: 508.129 | Negative charged surface: 199.007 | Volume: 466.75 | |||
| Hydrophobic surface: 527.457 | Hydrophilic surface: 179.679 | |||||
| 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.