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| SMILES: | O=C([O-])c1cc(nc2c1cccc2)-c1cc2c(nc3c(CCCC3)c2C(=O)[O-])cc1 |
| InChI: | InChI=1/C24H18N2O4/c27-23(28)16-12-21(26-18-7-3-1-5-14(16)18)13-9-10-20-17(11-13)22(24(29)30)15-6-2-4-8-19(15)25-20/h1,3,5,7,9-12H,2,4,6,8H2,(H,27,28)(H,29,30)/p-2 |
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Potential Energy Epot(MMFF94)=96.9498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.402 g/mol | logS: -6.50565 | SlogP: 2.05574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0147425 | Sterimol/B1: 2.76419 | Sterimol/B2: 3.33486 | Sterimol/B3: 3.43694 | |||
| Sterimol/B4: 7.16317 | Sterimol/L: 18.2854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.187 | Positive charged surface: 311.175 | Negative charged surface: 305.066 | Volume: 361.5 | |||
| Hydrophobic surface: 444.039 | Hydrophilic surface: 188.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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