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| SMILES: | O=C([O-])c1ccc(cc1)\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C |
| InChI: | InChI=1/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/p-1/b9-5-,15-10+,17-7+ |
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Potential Energy Epot(MMFF94)=69.4618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.467 g/mol | logS: -8.76312 | SlogP: 5.0924 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130079 | Sterimol/B1: 2.3178 | Sterimol/B2: 5.24477 | Sterimol/B3: 6.11932 | |||
| Sterimol/B4: 7.16851 | Sterimol/L: 16.247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.71 | Positive charged surface: 398.903 | Negative charged surface: 250.807 | Volume: 369.375 | |||
| Hydrophobic surface: 528.815 | Hydrophilic surface: 120.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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