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| SMILES: | O1C2CC(C(CCCCCCC(=O)[O-])C2\C=C\C(O)CCCCC)C1=O |
| InChI: | InChI=1/C21H34O5/c1-2-3-6-9-15(22)12-13-17-16(18-14-19(17)26-21(18)25)10-7-4-5-8-11-20(23)24/h12-13,15-19,22H,2-11,14H2,1H3,(H,23,24)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.4276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -4.86623 | SlogP: 2.752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0301474 | Sterimol/B1: 2.9539 | Sterimol/B2: 4.13332 | Sterimol/B3: 4.2177 | |||
| Sterimol/B4: 8.11009 | Sterimol/L: 23.5596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.134 | Positive charged surface: 507.654 | Negative charged surface: 216.48 | Volume: 379 | |||
| Hydrophobic surface: 491.093 | Hydrophilic surface: 233.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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