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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)=29.6076 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: 0.128981 | Sterimol/B1: 3.16246 | Sterimol/B2: 3.71425 | Sterimol/B3: 4.15528 | |||
| Sterimol/B4: 7.56261 | Sterimol/L: 13.7725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.727 | Positive charged surface: 366.382 | Negative charged surface: 188.345 | Volume: 311.75 | |||
| Hydrophobic surface: 447.427 | Hydrophilic surface: 107.3 | |||||
| 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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