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| SMILES: | OC1CC(=O)C(CCCC\C=C\C(=O)[O-])C1\C=C\C(O)CC(CCC)CC |
| InChI: | InChI=1/C22H36O5/c1-3-9-16(4-2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/p-1/b11-8+,13-12+/t16-,17-,18-,19-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.3023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.517 g/mol | logS: -4.86112 | SlogP: 2.5525 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340913 | Sterimol/B1: 2.69686 | Sterimol/B2: 4.0687 | Sterimol/B3: 6.30944 | |||
| Sterimol/B4: 7.55844 | Sterimol/L: 22.0322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.922 | Positive charged surface: 500.567 | Negative charged surface: 243.354 | Volume: 403.5 | |||
| Hydrophobic surface: 469.777 | Hydrophilic surface: 274.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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