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| SMILES: | P(OCC1OC(n2c3ncnc(NC(CC(=O)[O-])C(=O)[O-])c3nc2)C(O)C1O)(=O) ([O-])[O-] |
| InChI: | InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5-,6-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.0771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.264 g/mol | logS: -1.36338 | SlogP: -7.0135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789311 | Sterimol/B1: 2.49673 | Sterimol/B2: 2.84649 | Sterimol/B3: 5.49378 | |||
| Sterimol/B4: 7.13139 | Sterimol/L: 17.8884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.323 | Positive charged surface: 302.836 | Negative charged surface: 307.486 | Volume: 337.125 | |||
| Hydrophobic surface: 182.629 | Hydrophilic surface: 427.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 7 | 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: 0 | ||||
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