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| SMILES: | O1C(O)(CC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1COC(=O)CCC(OCc1ccccc1) =O |
| InChI: | InChI=1/C23H32O13/c24-9-14-19(28)21(30)18(27)13(35-14)8-23(32)22(31)20(29)15(36-23)11-34-17(26)7-6-16(25)33-10-12-4-2-1-3-5-12/h1-5,13-15,18-22,24,27-32H,6-11H2/t13-,14+,15-,18+,19-,20+,21+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=161.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.496 g/mol | logS: -1.36153 | SlogP: -2.6387 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.039185 | Sterimol/B1: 2.80125 | Sterimol/B2: 4.57978 | Sterimol/B3: 5.84215 | |||
| Sterimol/B4: 6.74778 | Sterimol/L: 21.3165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.372 | Positive charged surface: 562.488 | Negative charged surface: 234.884 | Volume: 450.125 | |||
| Hydrophobic surface: 486.738 | Hydrophilic surface: 310.634 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.