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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OCc2ccccc2)CO1)(=O)[O-] |
| InChI: | InChI=1/C17H18N5O6P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(25-6-10-4-2-1-3-5-10)13-11(27-17)7-26-29(23,24)28-13/h1-5,8-9,11,13-14,17H,6-7H2,(H,23,24)(H2,18,19,20)/p-1/t11-,13-,14-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.3572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.326 g/mol | logS: -3.63142 | SlogP: 0.0668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124264 | Sterimol/B1: 2.41263 | Sterimol/B2: 3.69261 | Sterimol/B3: 4.26963 | |||
| Sterimol/B4: 10.4594 | Sterimol/L: 15.9273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.213 | Positive charged surface: 386.194 | Negative charged surface: 238.019 | Volume: 343.875 | |||
| Hydrophobic surface: 344.341 | Hydrophilic surface: 279.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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