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| SMILES: | OC1CC(=C)C(\C=C\C(=O)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/p-1/b8-5+,14-13+/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.1687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.475 g/mol | logS: -4.21279 | SlogP: 3.1117 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0531438 | Sterimol/B1: 3.32806 | Sterimol/B2: 3.43036 | Sterimol/B3: 4.68399 | |||
| Sterimol/B4: 9.02211 | Sterimol/L: 21.2115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.107 | Positive charged surface: 488.993 | Negative charged surface: 231.115 | Volume: 372.125 | |||
| Hydrophobic surface: 475.668 | Hydrophilic surface: 244.439 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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