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| SMILES: | P(OC1C(O)C(OC1CO)n1c2cc(C)c(cc2nc1)C)(=O)([O-])[O-] |
| InChI: | InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.271 g/mol | logS: -2.14164 | SlogP: -1.85706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820259 | Sterimol/B1: 3.5817 | Sterimol/B2: 3.89868 | Sterimol/B3: 4.32548 | |||
| Sterimol/B4: 5.27894 | Sterimol/L: 15.2942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.995 | Positive charged surface: 296.383 | Negative charged surface: 253.612 | Volume: 294.5 | |||
| Hydrophobic surface: 321.294 | Hydrophilic surface: 228.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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