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| SMILES: | Oc1ccccc1C(=O)NNC(=O)C(NC(=O)C)CC(=O)[O-] |
| InChI: | InChI=1/C13H15N3O6/c1-7(17)14-9(6-11(19)20)13(22)16-15-12(21)8-4-2-3-5-10(8)18/h2-5,9,18H,6H2,1H3,(H,14,17)(H,15,21)(H,16,22)(H,19,20)/p-1/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.6702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.27 g/mol | logS: -1.77169 | SlogP: -2.2021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0265214 | Sterimol/B1: 2.27514 | Sterimol/B2: 3.05214 | Sterimol/B3: 3.16053 | |||
| Sterimol/B4: 7.10247 | Sterimol/L: 16.1229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.468 | Positive charged surface: 273.931 | Negative charged surface: 257.536 | Volume: 267.375 | |||
| Hydrophobic surface: 280.946 | Hydrophilic surface: 250.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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