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| SMILES: | O=C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(=O)[O-])C |
| InChI: | InChI=1/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/p-1/t17-,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.4165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.417 g/mol | logS: -5.63509 | SlogP: 3.2104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119363 | Sterimol/B1: 2.62652 | Sterimol/B2: 4.46119 | Sterimol/B3: 5.05103 | |||
| Sterimol/B4: 5.48531 | Sterimol/L: 15.0827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.13 | Positive charged surface: 334.447 | Negative charged surface: 196.683 | Volume: 321.125 | |||
| Hydrophobic surface: 361.719 | Hydrophilic surface: 169.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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