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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.6329 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: 0.0461527 | Sterimol/B1: 2.40567 | Sterimol/B2: 4.54013 | Sterimol/B3: 4.786 | |||
| Sterimol/B4: 5.62656 | Sterimol/L: 18.5549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.135 | Positive charged surface: 317.754 | Negative charged surface: 249.381 | Volume: 292 | |||
| Hydrophobic surface: 361.789 | Hydrophilic surface: 205.346 | |||||
| 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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