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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1CCC(=O)CCCCC |
| InChI: | InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4+/t16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -3.30274 | SlogP: 2.3486 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0330501 | Sterimol/B1: 3.43262 | Sterimol/B2: 3.4448 | Sterimol/B3: 4.20624 | |||
| Sterimol/B4: 8.70893 | Sterimol/L: 21.2158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.318 | Positive charged surface: 482.351 | Negative charged surface: 219.967 | Volume: 366.25 | |||
| Hydrophobic surface: 465.328 | Hydrophilic surface: 236.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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