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| SMILES: | P(OP(O)(O)=O)(=O)(C(N)C)CC(C(=O)[O-])C |
| InChI: | InChI=1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-1/t4-,5-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=-67.7494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.126 g/mol | logS: 0.9615 | SlogP: -3.0759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.233825 | Sterimol/B1: 3.21435 | Sterimol/B2: 3.8387 | Sterimol/B3: 4.17246 | |||
| Sterimol/B4: 6.09309 | Sterimol/L: 11.4535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 431.231 | Positive charged surface: 223.456 | Negative charged surface: 207.775 | Volume: 210.75 | |||
| Hydrophobic surface: 117.163 | Hydrophilic surface: 314.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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