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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCc1ccccc1 |
| InChI: | InChI=1/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1+,15-14+/t18-,19+,20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.0573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.488 g/mol | logS: -2.88703 | SlogP: 3.30357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789022 | Sterimol/B1: 2.96068 | Sterimol/B2: 4.11112 | Sterimol/B3: 4.64764 | |||
| Sterimol/B4: 10.3116 | Sterimol/L: 15.8163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.505 | Positive charged surface: 474.27 | Negative charged surface: 253.236 | Volume: 393.375 | |||
| Hydrophobic surface: 496.883 | Hydrophilic surface: 230.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
