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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.7152 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: 0.073479 | Sterimol/B1: 2.83212 | Sterimol/B2: 3.33944 | Sterimol/B3: 4.05424 | |||
| Sterimol/B4: 6.74861 | Sterimol/L: 15.4096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.55 | Positive charged surface: 317.782 | Negative charged surface: 217.765 | Volume: 284.5 | |||
| Hydrophobic surface: 360.217 | Hydrophilic surface: 180.333 | |||||
| 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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