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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(Cc1ccc(O)cc1)C(=O)[O-])(=O )([O-])[O-] |
| InChI: | InChI=1/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=-8.24214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.319 g/mol | logS: -1.4557 | SlogP: -3.10901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.311032 | Sterimol/B1: 2.09931 | Sterimol/B2: 2.53191 | Sterimol/B3: 8.02795 | |||
| Sterimol/B4: 9.24597 | Sterimol/L: 13.3517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.087 | Positive charged surface: 315.948 | Negative charged surface: 301.139 | Volume: 345.625 | |||
| Hydrophobic surface: 304.522 | Hydrophilic surface: 312.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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