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| SMILES: | O1C(CC)C1C\C=C\C\C=C\C\C=C/C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6+,11-9-,14-12+/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=24.974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.449 g/mol | logS: -5.63181 | SlogP: 3.8692 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0374454 | Sterimol/B1: 2.28807 | Sterimol/B2: 3.6383 | Sterimol/B3: 4.7242 | |||
| Sterimol/B4: 7.48226 | Sterimol/L: 23.2509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.416 | Positive charged surface: 492.595 | Negative charged surface: 223.821 | Volume: 354.375 | |||
| Hydrophobic surface: 495.629 | Hydrophilic surface: 220.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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