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| SMILES: | P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)(=O)([ O-])[O-] |
| InChI: | InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-2/t11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.2179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.332 g/mol | logS: -3.01321 | SlogP: -3.29796 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727829 | Sterimol/B1: 2.57919 | Sterimol/B2: 3.31498 | Sterimol/B3: 4.22463 | |||
| Sterimol/B4: 10.6913 | Sterimol/L: 16.582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.22 | Positive charged surface: 327.04 | Negative charged surface: 318.18 | Volume: 362.625 | |||
| Hydrophobic surface: 292.68 | Hydrophilic surface: 352.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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