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| SMILES: | O=C([O-])C(NC(=O)N1CCCCC1C)Cc1ccccc1 |
| InChI: | InChI=1/C16H22N2O3/c1-12-7-5-6-10-18(12)16(21)17-14(15(19)20)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,21)(H,19,20)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.8816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.355 g/mol | logS: -2.66536 | SlogP: 0.93157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.316304 | Sterimol/B1: 2.04858 | Sterimol/B2: 5.7156 | Sterimol/B3: 5.87421 | |||
| Sterimol/B4: 6.84846 | Sterimol/L: 11.608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.15 | Positive charged surface: 327.092 | Negative charged surface: 180.058 | Volume: 289.25 | |||
| Hydrophobic surface: 386.292 | Hydrophilic surface: 120.858 | |||||
| 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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