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| SMILES: | Oc1cccc(CCCCCCC\C=C/C\C=C\C\C=C\CC)c1C(=O)[O-] |
| InChI: | InChI=1/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/p-1/b4-3+,7-6+,10-9- |
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Potential Energy Epot(MMFF94)=20.3583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.525 g/mol | logS: -8.99766 | SlogP: 5.49757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0217665 | Sterimol/B1: 2.20739 | Sterimol/B2: 4.42195 | Sterimol/B3: 4.91287 | |||
| Sterimol/B4: 5.22052 | Sterimol/L: 25.7081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.88 | Positive charged surface: 539.644 | Negative charged surface: 241.236 | Volume: 407.75 | |||
| Hydrophobic surface: 602.002 | Hydrophilic surface: 178.878 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | ||||
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