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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2nc1OCc1ccccc1 |
| InChI: | InChI=1/C17H17N4O7/c22-6-9-11(23)12(24)15(28-9)21-13-10(14(25)20-16(26)19-13)18-17(21)27-7-8-4-2-1-3-5-8/h1-5,9,11-12,15,22-23H,6-7H2,(H2,19,20,25,26)/q-1/t9-,11+,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.1648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.344 g/mol | logS: -2.95644 | SlogP: 0.149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0275729 | Sterimol/B1: 2.838 | Sterimol/B2: 3.34558 | Sterimol/B3: 4.36031 | |||
| Sterimol/B4: 7.994 | Sterimol/L: 16.3102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.315 | Positive charged surface: 357.066 | Negative charged surface: 238.25 | Volume: 326.625 | |||
| Hydrophobic surface: 331.227 | Hydrophilic surface: 264.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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