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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(OC(C(=O)[O-])C)C(NC(=O)C)C1OCc1ccccc 1 |
| InChI: | InChI=1/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)/p-1/t15-,19-,20-,21-,22-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.7933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.498 g/mol | logS: -4.66211 | SlogP: 1.4325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157701 | Sterimol/B1: 2.51422 | Sterimol/B2: 3.23046 | Sterimol/B3: 6.75656 | |||
| Sterimol/B4: 9.17214 | Sterimol/L: 17.5954 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.667 | Positive charged surface: 428.415 | Negative charged surface: 298.252 | Volume: 437.25 | |||
| Hydrophobic surface: 580.002 | Hydrophilic surface: 146.665 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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