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| SMILES: | OC1CC2C(C\C(\C2)=C/CCCC(=O)[O-])C1C#CC(O)CCCCCC |
| InChI: | InChI=1/C22H34O4/c1-2-3-4-5-9-18(23)11-12-19-20-14-16(8-6-7-10-22(25)26)13-17(20)15-21(19)24/h8,17-21,23-24H,2-7,9-10,13-15H2,1H3,(H,25,26)/p-1/b16-8+/t17-,18-,19+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.8295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -4.8671 | SlogP: 2.57471 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451711 | Sterimol/B1: 3.64714 | Sterimol/B2: 4.40445 | Sterimol/B3: 4.50595 | |||
| Sterimol/B4: 9.46498 | Sterimol/L: 20.2369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.059 | Positive charged surface: 526.029 | Negative charged surface: 215.03 | Volume: 385.125 | |||
| Hydrophobic surface: 498.275 | Hydrophilic surface: 242.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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