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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C25H22N2O4/c28-23(18-11-3-4-12-19(18)25(30)31)27-22-14-6-5-13-20(22)24(29)26-21-15-7-9-16-8-1-2-10-17(16)21/h1-10,13-15,18-19H,11-12H2,(H,26,29)(H,27,28)(H,30,31)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.453 g/mol | logS: -5.62259 | SlogP: 3.3629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139631 | Sterimol/B1: 2.76713 | Sterimol/B2: 3.85777 | Sterimol/B3: 6.54879 | |||
| Sterimol/B4: 7.71649 | Sterimol/L: 16.8558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.828 | Positive charged surface: 361.124 | Negative charged surface: 283.747 | Volume: 392.5 | |||
| Hydrophobic surface: 534.997 | Hydrophilic surface: 120.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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