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| SMILES: | O=C([O-])c1ccc(NC(=O)CC(C(CCC)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.1808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.33 g/mol | logS: -3.78615 | SlogP: 0.181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0516215 | Sterimol/B1: 2.28553 | Sterimol/B2: 2.60684 | Sterimol/B3: 3.90129 | |||
| Sterimol/B4: 7.11597 | Sterimol/L: 17.7608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.28 | Positive charged surface: 299.947 | Negative charged surface: 264.333 | Volume: 292.375 | |||
| Hydrophobic surface: 330.511 | Hydrophilic surface: 233.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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