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| SMILES: | O=C([O-])c1ccccc1NC(=O)CCC(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C16H21NO5/c1-2-3-6-11(15(19)20)9-10-14(18)17-13-8-5-4-7-12(13)16(21)22/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.33 g/mol | logS: -3.78615 | SlogP: 0.3251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0463438 | Sterimol/B1: 2.41315 | Sterimol/B2: 4.54068 | Sterimol/B3: 4.78425 | |||
| Sterimol/B4: 5.62341 | Sterimol/L: 18.5506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.042 | Positive charged surface: 315.17 | Negative charged surface: 249.872 | Volume: 291.75 | |||
| Hydrophobic surface: 360.55 | Hydrophilic surface: 204.492 | |||||
| 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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