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| SMILES: | O1C(C)C2(O)C(CC1CC(=O)[O-])C(=O)c1c(C2=O)c(O)ccc1 |
| InChI: | InChI=1/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+,10+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.289 g/mol | logS: -2.2942 | SlogP: -0.5641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168096 | Sterimol/B1: 2.3178 | Sterimol/B2: 3.71444 | Sterimol/B3: 5.31646 | |||
| Sterimol/B4: 5.79562 | Sterimol/L: 14.8022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.331 | Positive charged surface: 255.209 | Negative charged surface: 224.122 | Volume: 271.5 | |||
| Hydrophobic surface: 252.784 | Hydrophilic surface: 226.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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