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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)/p-2/t6-,10-,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.6359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.266 g/mol | logS: -2.14918 | SlogP: -3.3431 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.153142 | Sterimol/B1: 2.46063 | Sterimol/B2: 2.67404 | Sterimol/B3: 5.80455 | |||
| Sterimol/B4: 8.54602 | Sterimol/L: 14.6636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.219 | Positive charged surface: 335.868 | Negative charged surface: 259.351 | Volume: 322.375 | |||
| Hydrophobic surface: 196.31 | Hydrophilic surface: 398.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 4 | 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: 1 | ||||
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