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| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCOC)C1=O)CCC(=O)[O-] |
| InChI: | InChI=1/C19H21N3O6/c1-28-9-8-22-16(25)14-12(6-7-13(23)24)21-19(15(14)17(22)26)10-4-2-3-5-11(10)20-18(19)27/h2-5,12,14-15,21H,6-9H2,1H3,(H,20,27)(H,23,24)/p-1/t12-,14+,15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.384 g/mol | logS: -2.22346 | SlogP: -1.105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.208691 | Sterimol/B1: 2.92823 | Sterimol/B2: 4.77406 | Sterimol/B3: 5.41252 | |||
| Sterimol/B4: 8.96868 | Sterimol/L: 13.6669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.306 | Positive charged surface: 387.339 | Negative charged surface: 204.967 | Volume: 342.875 | |||
| Hydrophobic surface: 379.974 | Hydrophilic surface: 212.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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