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| SMILES: | O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(=O)[O-]) C |
| InChI: | InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/p-1/t15-,19+,20-,21-,22+,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.562 g/mol | logS: -5.89194 | SlogP: 3.7257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203739 | Sterimol/B1: 2.02983 | Sterimol/B2: 4.20215 | Sterimol/B3: 4.26637 | |||
| Sterimol/B4: 8.23163 | Sterimol/L: 14.5829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.486 | Positive charged surface: 392.292 | Negative charged surface: 203.194 | Volume: 412.125 | |||
| Hydrophobic surface: 416.581 | Hydrophilic surface: 178.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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