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| SMILES: | O=C/1C=CC(C\C=C/CCCC(=O)[O-])\C\1=C/C=C/CCCCC |
| InChI: | InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=23.8715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.433 g/mol | logS: -6.22629 | SlogP: 3.6709 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0737112 | Sterimol/B1: 3.78322 | Sterimol/B2: 4.17621 | Sterimol/B3: 4.83487 | |||
| Sterimol/B4: 9.13866 | Sterimol/L: 15.8633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.694 | Positive charged surface: 437.102 | Negative charged surface: 242.592 | Volume: 343.625 | |||
| Hydrophobic surface: 475.338 | Hydrophilic surface: 204.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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