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| SMILES: | OC1(CCCCc2c1cccc2)C(C(=O)[O-])C |
| InChI: | InChI=1/C14H18O3/c1-10(13(15)16)14(17)9-5-4-7-11-6-2-3-8-12(11)14/h2-3,6,8,10,17H,4-5,7,9H2,1H3,(H,15,16)/p-1/t10-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.8238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 233.287 g/mol | logS: -2.91196 | SlogP: 1.29807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.229157 | Sterimol/B1: 3.83148 | Sterimol/B2: 3.99042 | Sterimol/B3: 4.0577 | |||
| Sterimol/B4: 5.86469 | Sterimol/L: 11.2851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 419.202 | Positive charged surface: 252.431 | Negative charged surface: 166.771 | Volume: 232.75 | |||
| Hydrophobic surface: 309.781 | Hydrophilic surface: 109.421 | |||||
| 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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