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| SMILES: | P(OCc1cnc(C)c(O)c1\C=N\C(CC(O)C)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/p-3/b15-5+/t7-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=42.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.251 g/mol | logS: -0.46343 | SlogP: -3.05458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147844 | Sterimol/B1: 1.969 | Sterimol/B2: 4.24892 | Sterimol/B3: 5.10074 | |||
| Sterimol/B4: 9.91757 | Sterimol/L: 15.2187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.799 | Positive charged surface: 290.36 | Negative charged surface: 288.439 | Volume: 292 | |||
| Hydrophobic surface: 264.025 | Hydrophilic surface: 314.774 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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