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ENAMINE-ZINC04548291

 MMsINC code: MMs01546717
Type: Neutral
Formula: C20H19NO6
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1[nH]c(C)c(C(=O)C)c1C
InChI:   InChI=1/C20H19NO6/c1-10-18(12(3)22)11(2)21-19(10)20(24)26-9-13-7-17(23)27-16-8-14(25-4)5-6-15(13)16/h5-8,21H,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -4.38931  SlogP: 3.00214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136263  Sterimol/B1: 1.969  Sterimol/B2: 2.82061  Sterimol/B3: 3.55926
  Sterimol/B4: 8.58357  Sterimol/L: 19.8604 
 
 Surface and Volume Properties
  Accessible surface: 624.051  Positive charged surface: 374.504  Negative charged surface: 249.546  Volume: 338.875
  Hydrophobic surface: 450.898  Hydrophilic surface: 173.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.