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| SMILES: | O(C(=O)\C=C\c1ccc(O)cc1)C1C(O)CC(O)(CC1O)C(=O)[O-] |
| InChI: | InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12+,14-,16- |
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Potential Energy Epot(MMFF94)=65.4078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.304 g/mol | logS: -2.11153 | SlogP: -1.6862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722534 | Sterimol/B1: 3.05774 | Sterimol/B2: 3.74733 | Sterimol/B3: 4.59475 | |||
| Sterimol/B4: 6.14428 | Sterimol/L: 16.4798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.722 | Positive charged surface: 294.896 | Negative charged surface: 256.826 | Volume: 292.125 | |||
| Hydrophobic surface: 299.818 | Hydrophilic surface: 251.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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