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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(OCC(=O)[O-])C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C24H27NO8/c1-15(26)25-20-22(29-14-19(27)28)21-18(13-31-23(33-21)17-10-6-3-7-11-17)32-24(20)30-12-16-8-4-2-5-9-16/h2-11,18,20-24H,12-14H2,1H3,(H,25,26)(H,27,28)/p-1/t18-,20-,21-,22-,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.4231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.471 g/mol | logS: -4.3349 | SlogP: 1.044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193818 | Sterimol/B1: 3.10634 | Sterimol/B2: 4.67676 | Sterimol/B3: 4.86713 | |||
| Sterimol/B4: 10.1344 | Sterimol/L: 16.2935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.581 | Positive charged surface: 423.825 | Negative charged surface: 298.756 | Volume: 418.75 | |||
| Hydrophobic surface: 590.864 | Hydrophilic surface: 131.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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