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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C25H24N2O4/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/h1-2,5-10,13-15,18-19H,3-4,11-12H2,(H,26,29)(H,27,28)(H,30,31)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.4238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.469 g/mol | logS: -6.78691 | SlogP: 3.5869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603489 | Sterimol/B1: 2.57117 | Sterimol/B2: 4.30733 | Sterimol/B3: 5.13765 | |||
| Sterimol/B4: 8.16289 | Sterimol/L: 18.4058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.95 | Positive charged surface: 382.57 | Negative charged surface: 295.863 | Volume: 399 | |||
| Hydrophobic surface: 570.606 | Hydrophilic surface: 118.344 | |||||
| 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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