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| SMILES: | O1CCCC1C(=O)Nc1cc(NC(=O)c2ccc(cc2)C(O)=O)ccc1 |
| InChI: | InChI=1/C19H18N2O5/c22-17(12-6-8-13(9-7-12)19(24)25)20-14-3-1-4-15(11-14)21-18(23)16-5-2-10-26-16/h1,3-4,6-9,11,16H,2,5,10H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.055 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.362 g/mol | logS: -4.22138 | SlogP: 2.7546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186519 | Sterimol/B1: 2.478 | Sterimol/B2: 2.69599 | Sterimol/B3: 3.70614 | |||
| Sterimol/B4: 8.45832 | Sterimol/L: 19.8596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.851 | Positive charged surface: 381.383 | Negative charged surface: 236.468 | Volume: 325.375 | |||
| Hydrophobic surface: 427.502 | Hydrophilic surface: 190.349 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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
