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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)CC(C)C |
| InChI: | InChI=1/C11H18O8/c1-4(2)3-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4,6-9,11,13-15H,3H2,1-2H3,(H,16,17)/p-1/t6-,7-,8+,9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.4142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.249 g/mol | logS: -1.05916 | SlogP: -2.8668 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0585965 | Sterimol/B1: 2.33482 | Sterimol/B2: 3.83198 | Sterimol/B3: 4.68239 | |||
| Sterimol/B4: 5.2332 | Sterimol/L: 14.4424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.11 | Positive charged surface: 294.905 | Negative charged surface: 192.205 | Volume: 237.375 | |||
| Hydrophobic surface: 220.467 | Hydrophilic surface: 266.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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