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| SMILES: | P(OCc1cncc(O)c1\C=N/C(Cc1ccc(O)cc1)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C16H17N2O8P/c19-12-3-1-10(2-4-12)5-14(16(21)22)18-7-13-11(6-17-8-15(13)20)9-26-27(23,24)25/h1-4,6-8,14,19-20H,5,9H2,(H,21,22)(H2,23,24,25)/p-3/b18-7-/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.268 g/mol | logS: -1.29102 | SlogP: -2.18563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206271 | Sterimol/B1: 2.80209 | Sterimol/B2: 2.99604 | Sterimol/B3: 5.10704 | |||
| Sterimol/B4: 7.47748 | Sterimol/L: 12.0341 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.308 | Positive charged surface: 257.939 | Negative charged surface: 265.369 | Volume: 316.5 | |||
| Hydrophobic surface: 270.798 | Hydrophilic surface: 252.51 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 5 | 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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