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| SMILES: | O=C(\C=C\c1ccccc1)CCC(C=O)C1CCC(CC1)CCCC |
| InChI: | InChI=1/C23H32O2/c1-2-3-7-20-10-13-21(14-11-20)22(18-24)15-17-23(25)16-12-19-8-5-4-6-9-19/h4-6,8-9,12,16,18,20-22H,2-3,7,10-11,13-15,17H2,1H3/b16-12+/t20-,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.5846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.507 g/mol | logS: -6.93048 | SlogP: 5.8608 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0530975 | Sterimol/B1: 2.50702 | Sterimol/B2: 3.3869 | Sterimol/B3: 5.24531 | |||
| Sterimol/B4: 7.13698 | Sterimol/L: 21.3958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.692 | Positive charged surface: 445.132 | Negative charged surface: 231.56 | Volume: 371.375 | |||
| Hydrophobic surface: 579.126 | Hydrophilic surface: 97.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.