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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1CNC1CONC1=O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/p-2/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.4969 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.221 g/mol | logS: -0.33235 | SlogP: -2.71958 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0851546 | Sterimol/B1: 2.20942 | Sterimol/B2: 3.20151 | Sterimol/B3: 3.69449 | |||
| Sterimol/B4: 9.76415 | Sterimol/L: 13.4056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.878 | Positive charged surface: 274.911 | Negative charged surface: 246.967 | Volume: 261.625 | |||
| Hydrophobic surface: 199.076 | Hydrophilic surface: 322.802 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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