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| SMILES: | O1C2(\C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C(CC=CC12C)(C)C |
| InChI: | InChI=1/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10-,15-8-,16-14-/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.2737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.417 g/mol | logS: -5.54529 | SlogP: 3.2551 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100672 | Sterimol/B1: 2.22856 | Sterimol/B2: 3.66444 | Sterimol/B3: 4.1974 | |||
| Sterimol/B4: 7.72615 | Sterimol/L: 16.8814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.676 | Positive charged surface: 341.359 | Negative charged surface: 240.317 | Volume: 337.5 | |||
| Hydrophobic surface: 427.718 | Hydrophilic surface: 153.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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