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| SMILES: | O=C(NC1CCCCC1)C(C(C)c1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C18H25NO3/c1-13(14-8-4-2-5-9-14)16(12-17(20)21)18(22)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,21)/p-1/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.5936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.394 g/mol | logS: -3.47353 | SlogP: 1.9952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780596 | Sterimol/B1: 1.969 | Sterimol/B2: 2.67834 | Sterimol/B3: 4.93306 | |||
| Sterimol/B4: 7.24905 | Sterimol/L: 16.7593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.205 | Positive charged surface: 363.056 | Negative charged surface: 190.15 | Volume: 311.875 | |||
| Hydrophobic surface: 441.551 | Hydrophilic surface: 111.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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