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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.5908 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: 0.0763946 | Sterimol/B1: 2.34341 | Sterimol/B2: 2.69872 | Sterimol/B3: 3.95175 | |||
| Sterimol/B4: 7.79677 | Sterimol/L: 16.1119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.467 | Positive charged surface: 302.8 | Negative charged surface: 208.667 | Volume: 257.625 | |||
| Hydrophobic surface: 198.445 | Hydrophilic surface: 313.022 | |||||
| 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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