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| SMILES: | O(C)c1ccc(cc1C(=O)NC1CC1)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C21H27NO2/c1-24-19-5-2-16(9-18(19)20(23)22-17-3-4-17)21-10-13-6-14(11-21)8-15(7-13)12-21/h2,5,9,13-15,17H,3-4,6-8,10-12H2,1H3,(H,22,23)/t13-,14+,15-,21- |
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Potential Energy Epot(MMFF94)=100.166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.452 g/mol | logS: -6.93855 | SlogP: 4.0552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.094052 | Sterimol/B1: 1.969 | Sterimol/B2: 3.6387 | Sterimol/B3: 3.64234 | |||
| Sterimol/B4: 9.76458 | Sterimol/L: 13.7995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.246 | Positive charged surface: 438.846 | Negative charged surface: 139.4 | Volume: 332.75 | |||
| Hydrophobic surface: 494.853 | Hydrophilic surface: 83.393 | |||||
| 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.