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| SMILES: | OC(=O)C(NC(=O)C1CC(CCC1)C(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C19H27NO3/c1-13(2)15-9-6-10-16(12-15)18(21)20-17(19(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.2382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.429 g/mol | logS: -4.9885 | SlogP: 3.26087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179262 | Sterimol/B1: 2.68336 | Sterimol/B2: 4.89815 | Sterimol/B3: 5.66594 | |||
| Sterimol/B4: 5.79627 | Sterimol/L: 14.6199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.744 | Positive charged surface: 381.249 | Negative charged surface: 190.495 | Volume: 326.875 | |||
| Hydrophobic surface: 440.508 | Hydrophilic surface: 131.236 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
