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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1CCC(=O)CCC([NH3+])C(=O)[O-])(=O)([O -])[O-] |
| InChI: | InChI=1/C14H21N2O8P/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/h6,12,18H,2-5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.53201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.286 g/mol | logS: -0.27113 | SlogP: -3.86331 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0857539 | Sterimol/B1: 2.13214 | Sterimol/B2: 3.30896 | Sterimol/B3: 4.59952 | |||
| Sterimol/B4: 9.63362 | Sterimol/L: 15.7297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.234 | Positive charged surface: 324.885 | Negative charged surface: 281.349 | Volume: 312.5 | |||
| Hydrophobic surface: 235.587 | Hydrophilic surface: 370.647 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| 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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