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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.8196 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: 0.110946 | Sterimol/B1: 2.28831 | Sterimol/B2: 3.3536 | Sterimol/B3: 4.79226 | |||
| Sterimol/B4: 7.84958 | Sterimol/L: 14.7753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.046 | Positive charged surface: 282.522 | Negative charged surface: 273.525 | Volume: 309.75 | |||
| Hydrophobic surface: 417.066 | Hydrophilic surface: 138.98 | |||||
| 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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