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| SMILES: | O1c2c(OC1)cc1c(CC(CO)C(C(=O)[O-])C1c1cc(OC)c(OC)cc1)c2OC |
| InChI: | InChI=1/C22H24O8/c1-26-15-5-4-11(7-16(15)27-2)18-13-8-17-21(30-10-29-17)20(28-3)14(13)6-12(9-23)19(18)22(24)25/h4-5,7-8,12,18-19,23H,6,9-10H2,1-3H3,(H,24,25)/p-1/t12-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.96 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.418 g/mol | logS: -3.23904 | SlogP: 1.10367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245199 | Sterimol/B1: 4.54409 | Sterimol/B2: 5.00515 | Sterimol/B3: 5.59615 | |||
| Sterimol/B4: 7.73137 | Sterimol/L: 15.7495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.696 | Positive charged surface: 500.684 | Negative charged surface: 143.012 | Volume: 376.375 | |||
| Hydrophobic surface: 484.16 | Hydrophilic surface: 159.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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