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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(cc1OC)CCC(=O)[O-] |
| InChI: | InChI=1/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/p-2/t11-,12-,13+,14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.5625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.31 g/mol | logS: -1.47976 | SlogP: -3.68603 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0799732 | Sterimol/B1: 2.41546 | Sterimol/B2: 3.57814 | Sterimol/B3: 4.5406 | |||
| Sterimol/B4: 9.10244 | Sterimol/L: 15.6901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.591 | Positive charged surface: 346.448 | Negative charged surface: 232.143 | Volume: 310.75 | |||
| Hydrophobic surface: 285.009 | Hydrophilic surface: 293.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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: 0 | ||||
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