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| SMILES: | O1C(C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CC1OC14)C)C)C(CO)C |
| InChI: | InChI=1/C19H22O7/c1-7(6-20)13-19-9(4-10(21)24-13)17(2)5-8-14(23-8)18(3)12(17)11(15(19)26-19)25-16(18)22/h4,7-8,11-15,20H,5-6H2,1-3H3/t7-,8+,11-,12+,13+,14+,15-,17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.378 g/mol | logS: -2.80966 | SlogP: 0.3431 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.175645 | Sterimol/B1: 3.90512 | Sterimol/B2: 4.28779 | Sterimol/B3: 5.45216 | |||
| Sterimol/B4: 5.71096 | Sterimol/L: 12.817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.207 | Positive charged surface: 305.581 | Negative charged surface: 203.625 | Volume: 312.5 | |||
| Hydrophobic surface: 271.788 | Hydrophilic surface: 237.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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.