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| SMILES: | O\1C2C(C/C/1=C\CCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2 |
| InChI: | InChI=1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.8052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.471 g/mol | logS: -2.53378 | SlogP: 3.4085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400237 | Sterimol/B1: 2.10197 | Sterimol/B2: 3.16372 | Sterimol/B3: 3.3774 | |||
| Sterimol/B4: 11.36 | Sterimol/L: 19.2806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.6 | Positive charged surface: 520.246 | Negative charged surface: 180.354 | Volume: 361.75 | |||
| Hydrophobic surface: 454.616 | Hydrophilic surface: 245.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
