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| SMILES: | O=C(Nc1cc(ccc1NCc1ccccc1)C(=O)[O-])C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C23H22N2O5/c26-21(19-14-6-7-15(10-14)20(19)23(29)30)25-18-11-16(22(27)28)8-9-17(18)24-12-13-4-2-1-3-5-13/h1-9,11,14-15,19-20,24H,10,12H2,(H,25,26)(H,27,28)(H,29,30)/p-2/t14-,15+,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.9295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.422 g/mol | logS: -3.98211 | SlogP: 1.0553 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834597 | Sterimol/B1: 2.51096 | Sterimol/B2: 3.09548 | Sterimol/B3: 4.06886 | |||
| Sterimol/B4: 12.2575 | Sterimol/L: 14.3574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.764 | Positive charged surface: 351.476 | Negative charged surface: 282.288 | Volume: 371.5 | |||
| Hydrophobic surface: 443.256 | Hydrophilic surface: 190.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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