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| SMILES: | O1CC(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3) c2O)C(=O)C |
| InChI: | InChI=1/C26H26O11/c1-10(27)26(34)7-12-19(16(8-26)37-17-6-13(28)14(29)9-36-17)25(33)21-20(23(12)31)22(30)11-4-3-5-15(35-2)18(11)24(21)32/h3-5,13-14,16-17,28-29,31,33-34H,6-9H2,1-2H3/t13-,14+,16+,17+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=171.029 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.483 g/mol | logS: -3.81839 | SlogP: 0.76947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0338192 | Sterimol/B1: 2.22184 | Sterimol/B2: 2.73054 | Sterimol/B3: 3.85849 | |||
| Sterimol/B4: 12.2545 | Sterimol/L: 17.4139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.516 | Positive charged surface: 508.017 | Negative charged surface: 218.499 | Volume: 440.25 | |||
| Hydrophobic surface: 456.722 | Hydrophilic surface: 269.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.