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| SMILES: | O1C(C(OC2/C(=C/CC(OC(=O)C)/C(=C\C3OC(=O)C(C3C2O)=C)/C)/C)=O) (C)C1C |
| InChI: | InChI=1/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9-/t13-,15-,16-,17+,18-,19+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=135.333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.458 g/mol | logS: -3.05321 | SlogP: 1.7623 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.230928 | Sterimol/B1: 3.72284 | Sterimol/B2: 4.85166 | Sterimol/B3: 5.85032 | |||
| Sterimol/B4: 6.93213 | Sterimol/L: 15.7005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.931 | Positive charged surface: 370.222 | Negative charged surface: 274.709 | Volume: 389.5 | |||
| Hydrophobic surface: 444.084 | Hydrophilic surface: 200.847 | |||||
| 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.