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| SMILES: | O=C([O-])c1ccc(NC(=O)CCC(CCC)C(=O)[O-])cc1 |
| InChI: | InChI=1/C15H19NO5/c1-2-3-10(14(18)19)6-9-13(17)16-12-7-4-11(5-8-12)15(20)21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/p-2/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.9372 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: 0.0198719 | Sterimol/B1: 2.59317 | Sterimol/B2: 2.97177 | Sterimol/B3: 4.21493 | |||
| Sterimol/B4: 5.42253 | Sterimol/L: 19.2547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.574 | Positive charged surface: 296.64 | Negative charged surface: 249.934 | Volume: 275.875 | |||
| Hydrophobic surface: 322.445 | Hydrophilic surface: 224.129 | |||||
| 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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