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| SMILES: | O1C/C(/C2C1CC(O)C2\C=C\C(O)CCCCC)=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H32O5/c1-2-3-4-8-15(21)10-11-16-17(22)12-18-20(16)14(13-25-18)7-5-6-9-19(23)24/h7,10-11,15-18,20-22H,2-6,8-9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,14-7+/t15-,16+,17+,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.0155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -2.97173 | SlogP: 1.7262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0755064 | Sterimol/B1: 3.47603 | Sterimol/B2: 4.05473 | Sterimol/B3: 4.77335 | |||
| Sterimol/B4: 8.56194 | Sterimol/L: 16.7297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.222 | Positive charged surface: 476.992 | Negative charged surface: 183.23 | Volume: 360.75 | |||
| Hydrophobic surface: 429.637 | Hydrophilic surface: 230.585 | |||||
| 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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