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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C\C(=C\O)\C(=O)CC1CC3)C)C |
| InChI: | InChI=1/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12+/t14-,15+,16-,17-,19-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=138.603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.484 g/mol | logS: -4.56274 | SlogP: 4.401 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.120884 | Sterimol/B1: 2.04927 | Sterimol/B2: 4.77944 | Sterimol/B3: 5.24839 | |||
| Sterimol/B4: 5.35229 | Sterimol/L: 14.4349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.626 | Positive charged surface: 374.071 | Negative charged surface: 158.555 | Volume: 335 | |||
| Hydrophobic surface: 372.068 | Hydrophilic surface: 160.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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