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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)=86.8007 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: 0.07926 | Sterimol/B1: 2.49228 | Sterimol/B2: 3.58193 | Sterimol/B3: 3.90976 | |||
| Sterimol/B4: 11.8923 | Sterimol/L: 14.2591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.82 | Positive charged surface: 349.607 | Negative charged surface: 276.213 | Volume: 372 | |||
| Hydrophobic surface: 448.542 | Hydrophilic surface: 177.278 | |||||
| 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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