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| SMILES: | O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)CCC(=O)[O-])C |
| InChI: | InChI=1/C19H24O9/c1-9-5-11-18(7-20,15(25)14(9)24)17(2)6-10(16(28-11)19(17)8-26-19)27-13(23)4-3-12(21)22/h5,10-11,15-16,20,25H,3-4,6-8H2,1-2H3,(H,21,22)/p-1/t10-,11-,15-,16-,17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.384 g/mol | logS: -1.77928 | SlogP: -1.7567 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.18223 | Sterimol/B1: 2.10208 | Sterimol/B2: 3.45899 | Sterimol/B3: 5.03868 | |||
| Sterimol/B4: 9.11762 | Sterimol/L: 15.4996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.697 | Positive charged surface: 353.432 | Negative charged surface: 233.264 | Volume: 344.625 | |||
| Hydrophobic surface: 322.562 | Hydrophilic surface: 264.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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