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| SMILES: | OC1(\C=C/CC(\C=C\C2(C(C(CC2)C(O)(C)C)C(O)C1)C)C)C |
| InChI: | InChI=1/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6-,11-8-/t14-,15-,16+,17+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=233.98 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.489 g/mol | logS: -3.52295 | SlogP: 3.444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245416 | Sterimol/B1: 2.31372 | Sterimol/B2: 3.39767 | Sterimol/B3: 4.7528 | |||
| Sterimol/B4: 7.92385 | Sterimol/L: 12.6602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.349 | Positive charged surface: 351.048 | Negative charged surface: 155.302 | Volume: 334.25 | |||
| Hydrophobic surface: 342.201 | Hydrophilic surface: 164.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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: no related molecules available.