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| SMILES: | O1C2(O)/C(=C/C3OC(=O)C(C3C(OC(=O)C(C)C)CC1(CC2O)C)=C)/C |
| InChI: | InChI=1/C19H26O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.41 g/mol | logS: -2.57364 | SlogP: 1.2305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193047 | Sterimol/B1: 3.53787 | Sterimol/B2: 4.47438 | Sterimol/B3: 4.96528 | |||
| Sterimol/B4: 6.37007 | Sterimol/L: 14.5125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.284 | Positive charged surface: 373.595 | Negative charged surface: 203.69 | Volume: 340.75 | |||
| Hydrophobic surface: 340.471 | Hydrophilic surface: 236.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.