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| SMILES: | OC(=O)c1ccc(NC(=O)CCC(CC)C(O)=O)cc1 |
| InChI: | InChI=1/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.1152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.292 g/mol | logS: -2.23481 | SlogP: 2.2143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.019424 | Sterimol/B1: 2.9633 | Sterimol/B2: 2.96788 | Sterimol/B3: 3.12057 | |||
| Sterimol/B4: 5.52623 | Sterimol/L: 16.8606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.255 | Positive charged surface: 329.814 | Negative charged surface: 189.442 | Volume: 258.375 | |||
| Hydrophobic surface: 277.268 | Hydrophilic surface: 241.987 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
