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| SMILES: | O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCCC(O)=O)C(=O)C/1=O)c1cccnc1 |
| InChI: | InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,18,26H,3,5,11H2,1H3,(H,24,25)/b19-17-/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.0386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.399 g/mol | logS: -2.73437 | SlogP: 2.4722 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.180177 | Sterimol/B1: 2.59603 | Sterimol/B2: 3.38678 | Sterimol/B3: 6.38086 | |||
| Sterimol/B4: 8.06938 | Sterimol/L: 16.3301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.171 | Positive charged surface: 403.336 | Negative charged surface: 214.835 | Volume: 357.75 | |||
| Hydrophobic surface: 382.622 | Hydrophilic surface: 235.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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