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| SMILES: | OC1CCC2C3C(CCC12C)c1c(CC3CCCC(=O)[O-])cc(O)cc1 |
| InChI: | InChI=1/C22H30O4/c1-22-10-9-17-16-6-5-15(23)12-14(16)11-13(3-2-4-20(25)26)21(17)18(22)7-8-19(22)24/h5-6,12-13,17-19,21,23-24H,2-4,7-11H2,1H3,(H,25,26)/p-1/t13-,17-,18+,19+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.3903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.47 g/mol | logS: -4.94815 | SlogP: 2.75547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162621 | Sterimol/B1: 2.73488 | Sterimol/B2: 4.84035 | Sterimol/B3: 5.25633 | |||
| Sterimol/B4: 7.90349 | Sterimol/L: 13.7545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.901 | Positive charged surface: 385.514 | Negative charged surface: 211.387 | Volume: 357.125 | |||
| Hydrophobic surface: 394.001 | Hydrophilic surface: 202.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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