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IFLAB-ZINC04303675

 MMsINC code: MMs02037214
Type: Neutral
Formula: C19H25NO8
SMILES:   O1C(CO)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22)/t15-,16+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.408 g/mol  logS: -2.48174  SlogP: 0.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232277  Sterimol/B1: 1.969  Sterimol/B2: 2.67482  Sterimol/B3: 7.22444
  Sterimol/B4: 8.65772  Sterimol/L: 16.4017 
 
 Surface and Volume Properties
  Accessible surface: 670.095  Positive charged surface: 418.454  Negative charged surface: 251.64  Volume: 361.875
  Hydrophobic surface: 522.441  Hydrophilic surface: 147.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.