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| SMILES: | OC1CC(=O)C(\C=C\C(O)CCCCCC)C1\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H32O5/c1-2-3-4-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-5-8-11-20(24)25/h7,10,12-13,15-18,21-22H,2-6,8-9,11,14H2,1H3,(H,24,25)/p-1/b10-7+,13-12+/t15-,16-,17+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.2925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -3.51083 | SlogP: 1.9164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421281 | Sterimol/B1: 3.44563 | Sterimol/B2: 3.63216 | Sterimol/B3: 6.55572 | |||
| Sterimol/B4: 6.78039 | Sterimol/L: 18.7891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.465 | Positive charged surface: 482.87 | Negative charged surface: 213.595 | Volume: 365 | |||
| Hydrophobic surface: 449.569 | Hydrophilic surface: 246.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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