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| SMILES: | O1C2C1(C)C1(O)C(C(CC(OC(=O)\C(=C/C)\C)C3C1OC(=O)C3=C)=C)C2=O |
| InChI: | InChI=1/C20H22O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-13,15-16,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12+,13-,15+,16-,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=148.897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.389 g/mol | logS: -3.16445 | SlogP: 1.0096 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.139099 | Sterimol/B1: 2.24783 | Sterimol/B2: 4.05612 | Sterimol/B3: 6.09298 | |||
| Sterimol/B4: 7.00602 | Sterimol/L: 14.8151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.911 | Positive charged surface: 313.67 | Negative charged surface: 255.241 | Volume: 339.375 | |||
| Hydrophobic surface: 351.258 | Hydrophilic surface: 217.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.