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| SMILES: | Clc1cc(ccc1)\C=C(\C(=O)C1CC(CCC1)C)/C(=O)C(=O)[O-] |
| InChI: | InChI=1/C18H19ClO4/c1-11-4-2-6-13(8-11)16(20)15(17(21)18(22)23)10-12-5-3-7-14(19)9-12/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H,22,23)/p-1/b15-10+/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.791 g/mol | logS: -5.89687 | SlogP: 2.4378 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.254869 | Sterimol/B1: 2.84418 | Sterimol/B2: 4.64335 | Sterimol/B3: 5.72296 | |||
| Sterimol/B4: 8.35775 | Sterimol/L: 11.2687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.661 | Positive charged surface: 280.994 | Negative charged surface: 260.667 | Volume: 309.375 | |||
| Hydrophobic surface: 388.394 | Hydrophilic surface: 153.267 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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