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| SMILES: | OCC(CCC1C2(C(CCC1=C)C(CCC2)(C(=O)[O-])C)C)CCO |
| InChI: | InChI=1/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24)/p-1/t15-,16+,17+,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.7504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.48 g/mol | logS: -4.5061 | SlogP: 2.2863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153927 | Sterimol/B1: 2.88131 | Sterimol/B2: 3.60094 | Sterimol/B3: 6.29437 | |||
| Sterimol/B4: 7.19165 | Sterimol/L: 14.5766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.018 | Positive charged surface: 404.691 | Negative charged surface: 172.327 | Volume: 354.25 | |||
| Hydrophobic surface: 374.575 | Hydrophilic surface: 202.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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