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| SMILES: | O1C(C\C=C/CCCC(=O)[O-])C1C\C=C\C\C=C\CCCCC |
| InChI: | InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6+,12-9+,13-10-/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=21.1327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.465 g/mol | logS: -5.52953 | SlogP: 4.0932 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.053994 | Sterimol/B1: 3.32942 | Sterimol/B2: 3.45303 | Sterimol/B3: 5.58006 | |||
| Sterimol/B4: 6.26824 | Sterimol/L: 22.0649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.399 | Positive charged surface: 513.065 | Negative charged surface: 214.335 | Volume: 359.5 | |||
| Hydrophobic surface: 527.934 | Hydrophilic surface: 199.465 | |||||
| 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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