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| SMILES: | O(C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C)C |
| InChI: | InChI=1/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h9-10,17-22H,5-8,11-16H2,1-4H3/t17-,18+,19+,20-,21-,22+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=236.227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.593 g/mol | logS: -9.45498 | SlogP: 6.4007 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.112888 | Sterimol/B1: 2.13181 | Sterimol/B2: 4.93173 | Sterimol/B3: 5.93065 | |||
| Sterimol/B4: 6.17717 | Sterimol/L: 16.809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.922 | Positive charged surface: 476.811 | Negative charged surface: 144.11 | Volume: 394.625 | |||
| Hydrophobic surface: 514.847 | Hydrophilic surface: 106.075 | |||||
| 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.