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| SMILES: | OC1c2c(CCCC1CC(=O)[O-])cccc2 |
| InChI: | InChI=1/C13H16O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10,13,16H,3,5-6,8H2,(H,14,15)/p-1/t10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.0943 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 219.26 g/mol | logS: -2.58475 | SlogP: 0.90797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142043 | Sterimol/B1: 3.40293 | Sterimol/B2: 3.85687 | Sterimol/B3: 3.92744 | |||
| Sterimol/B4: 4.9345 | Sterimol/L: 13.071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 412.523 | Positive charged surface: 243.091 | Negative charged surface: 169.432 | Volume: 216.125 | |||
| Hydrophobic surface: 290.055 | Hydrophilic surface: 122.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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