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| SMILES: | OC1CC2C(C1\C=C\C(O)CCCCC)C(=O)/C(/C2)=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/p-1/b11-10+,14-7+/t15-,16-,17-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.474 g/mol | logS: -3.11869 | SlogP: 1.9164 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0305215 | Sterimol/B1: 2.62504 | Sterimol/B2: 3.9519 | Sterimol/B3: 4.59739 | |||
| Sterimol/B4: 5.88968 | Sterimol/L: 24.3923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.65 | Positive charged surface: 499.188 | Negative charged surface: 210.462 | Volume: 371.125 | |||
| Hydrophobic surface: 455.84 | Hydrophilic surface: 253.81 | |||||
| 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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