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| SMILES: | O=C([O-])c1nc2c(nc1Nc1ccc(cc1)CC(=O)NC(CCC(=O)[O-])C(=O)[O-] )cccc2 |
| InChI: | InChI=1/C22H20N4O7/c27-17(24-16(21(30)31)9-10-18(28)29)11-12-5-7-13(8-6-12)23-20-19(22(32)33)25-14-3-1-2-4-15(14)26-20/h1-8,16H,9-11H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)(H,32,33)/p-3/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.399 g/mol | logS: -3.8023 | SlogP: -1.95583 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0127215 | Sterimol/B1: 3.00244 | Sterimol/B2: 3.0607 | Sterimol/B3: 3.25367 | |||
| Sterimol/B4: 8.54439 | Sterimol/L: 20.4439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.573 | Positive charged surface: 340.503 | Negative charged surface: 372.07 | Volume: 391.75 | |||
| Hydrophobic surface: 377.398 | Hydrophilic surface: 335.175 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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