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| SMILES: | P(OCc1cnc(C)c(O)c1\C=C\C(=O)CCC([NH3+])C(=O)[O-])(=O)([O-])[ O-] |
| InChI: | InChI=1/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2,4,6,12,18H,3,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/b4-2+/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.4543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.27 g/mol | logS: -0.5975 | SlogP: -3.63998 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0537615 | Sterimol/B1: 2.13201 | Sterimol/B2: 2.94875 | Sterimol/B3: 4.59629 | |||
| Sterimol/B4: 9.64416 | Sterimol/L: 16.3788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.618 | Positive charged surface: 329.792 | Negative charged surface: 267.826 | Volume: 306.5 | |||
| Hydrophobic surface: 255.783 | Hydrophilic surface: 341.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 5 | 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: 0 | ||||
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