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| SMILES: | P(OCC1OC(n2c3NC=NC(=O)c3nc2)C([O-])C1O)(OCCCC)(OCCCC)=O |
| InChI: | InChI=1/C18H28N4O8P/c1-3-5-7-27-31(26,28-8-6-4-2)29-9-12-14(23)15(24)18(30-12)22-11-21-13-16(22)19-10-20-17(13)25/h10-12,14-15,18,23H,3-9H2,1-2H3,(H,19,20,25)/q-1/t12-,14+,15+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.2298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.416 g/mol | logS: -3.25259 | SlogP: 1.3179 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421366 | Sterimol/B1: 2.23985 | Sterimol/B2: 3.06588 | Sterimol/B3: 4.88951 | |||
| Sterimol/B4: 10.7297 | Sterimol/L: 19.5785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.898 | Positive charged surface: 512.946 | Negative charged surface: 237.952 | Volume: 404.625 | |||
| Hydrophobic surface: 473.663 | Hydrophilic surface: 277.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | 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: 0 | ||||
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