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| SMILES: | O=C(N)C1CCCc2c1[nH]c1c2cccc1C(=O)[O-] |
| InChI: | InChI=1/C14H14N2O3/c15-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)16-11(7)9/h2,4,6,9,16H,1,3,5H2,(H2,15,17)(H,18,19)/p-1/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.3223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 257.269 g/mol | logS: -3.14656 | SlogP: 0.43657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054532 | Sterimol/B1: 3.02032 | Sterimol/B2: 3.20931 | Sterimol/B3: 3.27106 | |||
| Sterimol/B4: 6.76793 | Sterimol/L: 11.9529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.903 | Positive charged surface: 264.317 | Negative charged surface: 179.451 | Volume: 235 | |||
| Hydrophobic surface: 264.685 | Hydrophilic surface: 184.218 | |||||
| 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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