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| SMILES: | O=C1Nc2c(cc(cc2)\C=C\c2ccccc2)C(=O)N2C1C(NC(=O)CCC(=O)[O-])C C2 |
| InChI: | InChI=1/C24H23N3O5/c28-20(10-11-21(29)30)25-19-12-13-27-22(19)23(31)26-18-9-8-16(14-17(18)24(27)32)7-6-15-4-2-1-3-5-15/h1-9,14,19,22H,10-13H2,(H,25,28)(H,26,31)(H,29,30)/p-1/b7-6+/t19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.3329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.456 g/mol | logS: -5.19344 | SlogP: 1.0385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743319 | Sterimol/B1: 3.31407 | Sterimol/B2: 4.37227 | Sterimol/B3: 6.24047 | |||
| Sterimol/B4: 6.41815 | Sterimol/L: 21.9541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.16 | Positive charged surface: 417.348 | Negative charged surface: 309.812 | Volume: 401.5 | |||
| Hydrophobic surface: 496.8 | Hydrophilic surface: 230.36 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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