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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.339 g/mol | logS: -3.38464 | SlogP: 0.99117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676345 | Sterimol/B1: 2.55346 | Sterimol/B2: 3.6794 | Sterimol/B3: 3.78106 | |||
| Sterimol/B4: 7.23583 | Sterimol/L: 14.9405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.609 | Positive charged surface: 309.643 | Negative charged surface: 216.157 | Volume: 283.625 | |||
| Hydrophobic surface: 349.969 | Hydrophilic surface: 180.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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