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| SMILES: | O(CC(C)C)c1cc(ccc1)C(=O)NC1C2CC3CC1CC(C2)C3 |
| InChI: | InChI=1/C21H29NO2/c1-13(2)12-24-19-5-3-4-16(11-19)21(23)22-20-17-7-14-6-15(9-17)10-18(20)8-14/h3-5,11,13-15,17-18,20H,6-10,12H2,1-2H3,(H,22,23)/t14-,15+,17-,18+,20- |
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Potential Energy Epot(MMFF94)=66.0206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.468 g/mol | logS: -5.01318 | SlogP: 4.2759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447295 | Sterimol/B1: 2.61817 | Sterimol/B2: 3.11153 | Sterimol/B3: 4.78012 | |||
| Sterimol/B4: 6.30365 | Sterimol/L: 18.5894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.965 | Positive charged surface: 437.859 | Negative charged surface: 167.107 | Volume: 339.375 | |||
| Hydrophobic surface: 530.063 | Hydrophilic surface: 74.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.