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ENAMINE-ZINC03385177

MMsINC code: MMs01409956

Type: Neutral
Formula: C19H20O7
SMILES:   O(C)c1c(cccc1OC)C(OCC(=O)c1ccc(OC)cc1OC)=O
InChI:   InChI=1/C19H20O7/c1-22-12-8-9-13(17(10-12)24-3)15(20)11-26-19(21)14-6-5-7-16(23-2)18(14)25-4/h5-10H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.362 g/mol  logS: -4.06738  SlogP: 2.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109919  Sterimol/B1: 2.42548  Sterimol/B2: 2.87191  Sterimol/B3: 3.08776
  Sterimol/B4: 8.31788  Sterimol/L: 20.0252 
 
 Surface and Volume Properties
  Accessible surface: 641.852  Positive charged surface: 493.192  Negative charged surface: 148.661  Volume: 335.125
  Hydrophobic surface: 557.462  Hydrophilic surface: 84.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.