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| SMILES: | P(Oc1ccccc1)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)=O |
| InChI: | InChI=1/C15H18N3O8P/c16-11-6-7-18(15(21)17-11)14-13(20)12(19)10(25-14)8-24-27(22,23)26-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H2,16,17,21)/t10-,12+,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.296 g/mol | logS: -1.90725 | SlogP: -1.1346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555563 | Sterimol/B1: 3.23244 | Sterimol/B2: 3.85867 | Sterimol/B3: 4.1638 | |||
| Sterimol/B4: 6.81368 | Sterimol/L: 17.795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.621 | Positive charged surface: 385.138 | Negative charged surface: 241.483 | Volume: 324.25 | |||
| Hydrophobic surface: 348.296 | Hydrophilic surface: 278.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.