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| SMILES: | OC(C(O)C(O)CO)C(O)C[NH+](CC(=O)[O-])CC(=O)[O-] |
| InChI: | InChI=1/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/p-1/t5-,6-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.7023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.252 g/mol | logS: 1.03608 | SlogP: -8.193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971677 | Sterimol/B1: 2.89296 | Sterimol/B2: 4.13108 | Sterimol/B3: 4.4505 | |||
| Sterimol/B4: 5.66906 | Sterimol/L: 15.0022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.47 | Positive charged surface: 300.353 | Negative charged surface: 187.117 | Volume: 249.125 | |||
| Hydrophobic surface: 157.771 | Hydrophilic surface: 329.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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