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| SMILES: | O=C([O-])C(NC(=O)NCCCc1ccccc1)C(C)C |
| InChI: | InChI=1/C15H22N2O3/c1-11(2)13(14(18)19)17-15(20)16-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.5436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.344 g/mol | logS: -2.62251 | SlogP: 0.69287 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0472947 | Sterimol/B1: 3.1238 | Sterimol/B2: 3.67984 | Sterimol/B3: 3.92623 | |||
| Sterimol/B4: 4.88101 | Sterimol/L: 17.6194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.002 | Positive charged surface: 349.531 | Negative charged surface: 213.471 | Volume: 282.75 | |||
| Hydrophobic surface: 397.689 | Hydrophilic surface: 165.313 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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