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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC(O)=O)CO1)(O)=O |
| InChI: | InChI=1/C14H16N5O9P/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(27-8(22)2-1-7(20)21)10-6(26-14)3-25-29(23,24)28-10/h4-6,10-11,14H,1-3H2,(H,20,21)(H,23,24)(H2,15,16,17)/t6-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.0675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.282 g/mol | logS: -1.81721 | SlogP: -1.3764 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.153131 | Sterimol/B1: 2.35264 | Sterimol/B2: 3.08158 | Sterimol/B3: 5.44717 | |||
| Sterimol/B4: 6.58347 | Sterimol/L: 14.4328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.084 | Positive charged surface: 377.607 | Negative charged surface: 210.477 | Volume: 328.25 | |||
| Hydrophobic surface: 204.395 | Hydrophilic surface: 383.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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
