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| SMILES: | O=C([O-])c1cc(NC(=O)CCC(CCC)C(=O)[O-])ccc1 |
| InChI: | InChI=1/C15H19NO5/c1-2-4-10(14(18)19)7-8-13(17)16-12-6-3-5-11(9-12)15(20)21/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)/p-2/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.9464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.303 g/mol | logS: -3.27093 | SlogP: -0.065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0221208 | Sterimol/B1: 2.51181 | Sterimol/B2: 4.14323 | Sterimol/B3: 4.31258 | |||
| Sterimol/B4: 5.52297 | Sterimol/L: 17.9431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.579 | Positive charged surface: 294.254 | Negative charged surface: 250.325 | Volume: 274.875 | |||
| Hydrophobic surface: 320.469 | Hydrophilic surface: 224.11 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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