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| SMILES: | OC1CC2C(C3CCC(C(C(=O)[O-])C)C13C)CCC1=CC(=O)C=CC12C |
| InChI: | InChI=1/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/p-1/t12-,15-,16+,17-,18-,19+,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.8494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.47 g/mol | logS: -5.10074 | SlogP: 2.2673 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124869 | Sterimol/B1: 2.66233 | Sterimol/B2: 3.58487 | Sterimol/B3: 4.20775 | |||
| Sterimol/B4: 6.35499 | Sterimol/L: 16.282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.293 | Positive charged surface: 343.756 | Negative charged surface: 210.537 | Volume: 355.625 | |||
| Hydrophobic surface: 358.886 | Hydrophilic surface: 195.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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