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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)=151.138 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: 0.115406 | Sterimol/B1: 2.03351 | Sterimol/B2: 4.02355 | Sterimol/B3: 5.25947 | |||
| Sterimol/B4: 5.35953 | Sterimol/L: 15.0631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.116 | Positive charged surface: 378.743 | Negative charged surface: 152.373 | Volume: 336.25 | |||
| Hydrophobic surface: 375.518 | Hydrophilic surface: 155.598 | |||||
| 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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