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| SMILES: | P(OC1C(O)C(OC1N1C=CC(=O)NC1=O)CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-31.229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.166 g/mol | logS: 0.19773 | SlogP: -4.7263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.20491 | Sterimol/B1: 2.45854 | Sterimol/B2: 4.97295 | Sterimol/B3: 5.32574 | |||
| Sterimol/B4: 6.49015 | Sterimol/L: 12.206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.542 | Positive charged surface: 206.951 | Negative charged surface: 252.591 | Volume: 233.125 | |||
| Hydrophobic surface: 139.792 | Hydrophilic surface: 319.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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: 0 | ||||
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