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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(CC)C)C(=O)[O-])(=O)([O-] )[O-] |
| InChI: | InChI=1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/p-2/t8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=-21.3858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.303 g/mol | logS: -1.23425 | SlogP: -3.01118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.228559 | Sterimol/B1: 2.44112 | Sterimol/B2: 5.30371 | Sterimol/B3: 5.97252 | |||
| Sterimol/B4: 7.71388 | Sterimol/L: 12.8573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.983 | Positive charged surface: 309.304 | Negative charged surface: 260.678 | Volume: 312.625 | |||
| Hydrophobic surface: 269.568 | Hydrophilic surface: 300.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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