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| SMILES: | O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CCCC1)C(C3)C)C)C(=O)C |
| InChI: | InChI=1/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.549 g/mol | logS: -6.74684 | SlogP: 5.4762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175941 | Sterimol/B1: 2.49156 | Sterimol/B2: 4.30515 | Sterimol/B3: 4.53535 | |||
| Sterimol/B4: 7.33081 | Sterimol/L: 14.7288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.48 | Positive charged surface: 405.244 | Negative charged surface: 183.236 | Volume: 384.25 | |||
| Hydrophobic surface: 490.42 | Hydrophilic surface: 98.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.