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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(CCCC)C(=O)[O-])(=O)([O-])[ O-] |
| InChI: | InChI=1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-27.1976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.303 g/mol | logS: -1.5477 | SlogP: -2.86708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.337538 | Sterimol/B1: 2.83158 | Sterimol/B2: 4.32745 | Sterimol/B3: 6.28426 | |||
| Sterimol/B4: 8.13926 | Sterimol/L: 12.8158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.566 | Positive charged surface: 329.789 | Negative charged surface: 254.777 | Volume: 311.75 | |||
| Hydrophobic surface: 291.204 | Hydrophilic surface: 293.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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