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| SMILES: | O=C1CCC2C1(CCC(=O)C2CC\C=C\C(\O)=C/C(=O)C(O)=O)C |
| InChI: | InChI=1/C18H22O6/c1-18-9-8-14(20)12(13(18)6-7-16(18)22)5-3-2-4-11(19)10-15(21)17(23)24/h2,4,10,12-13,19H,3,5-9H2,1H3,(H,23,24)/b4-2+,11-10+/t12-,13+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.5274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.368 g/mol | logS: -1.91941 | SlogP: 2.3829 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0904921 | Sterimol/B1: 2.48897 | Sterimol/B2: 4.55425 | Sterimol/B3: 4.62456 | |||
| Sterimol/B4: 5.92019 | Sterimol/L: 17.2839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.099 | Positive charged surface: 350.417 | Negative charged surface: 221.682 | Volume: 312.875 | |||
| Hydrophobic surface: 311.892 | Hydrophilic surface: 260.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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