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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(=O)CCCCCC(=O)[O-])C)(=O) ([O-])[O-] |
| InChI: | InChI=1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-63.9143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.367 g/mol | logS: -1.32944 | SlogP: -2.51778 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0492092 | Sterimol/B1: 1.969 | Sterimol/B2: 3.82299 | Sterimol/B3: 4.7828 | |||
| Sterimol/B4: 9.51963 | Sterimol/L: 19.4947 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.842 | Positive charged surface: 399.053 | Negative charged surface: 264.789 | Volume: 362.125 | |||
| Hydrophobic surface: 346.119 | Hydrophilic surface: 317.723 | |||||
| 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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