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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.2187 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: 0.152502 | Sterimol/B1: 3.35104 | Sterimol/B2: 3.91726 | Sterimol/B3: 4.44381 | |||
| Sterimol/B4: 4.9642 | Sterimol/L: 13.1386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 413.201 | Positive charged surface: 242.707 | Negative charged surface: 170.494 | Volume: 215.75 | |||
| Hydrophobic surface: 288.93 | Hydrophilic surface: 124.271 | |||||
| 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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