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| SMILES: | OC(C(NC(=O)C)C(O)CC(=O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-1/t5-,7+,8-,9+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.263 g/mol | logS: 0.77267 | SlogP: -5.3639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726586 | Sterimol/B1: 1.99164 | Sterimol/B2: 3.25115 | Sterimol/B3: 3.46272 | |||
| Sterimol/B4: 7.7235 | Sterimol/L: 15.8122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.578 | Positive charged surface: 286.054 | Negative charged surface: 211.524 | Volume: 255.875 | |||
| Hydrophobic surface: 205.168 | Hydrophilic surface: 292.41 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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