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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C15H17N3O4/c1-9(19)18-13(15(22)17-8-14(20)21)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,13,16H,6,8H2,1H3,(H,17,22)(H,18,19)(H,20,21)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.8986 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.31 g/mol | logS: -2.3186 | SlogP: -0.91883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1136 | Sterimol/B1: 2.32018 | Sterimol/B2: 2.48603 | Sterimol/B3: 4.71096 | |||
| Sterimol/B4: 7.74796 | Sterimol/L: 16.0367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.141 | Positive charged surface: 306.701 | Negative charged surface: 221.657 | Volume: 279.125 | |||
| Hydrophobic surface: 320.696 | Hydrophilic surface: 210.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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