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ENAMINE-ZINC00241904

 MMsINC code: MMs01227445
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C19H18N2O4/c1-11-18(12-3-6-16-17(9-12)25-8-2-7-24-16)19(21-20-11)14-5-4-13(22)10-15(14)23/h3-6,9-10,22-23H,2,7-8H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.68334  SlogP: 3.62462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12819  Sterimol/B1: 2.31102  Sterimol/B2: 3.88249  Sterimol/B3: 4.29411
  Sterimol/B4: 10.6969  Sterimol/L: 13.8232 
 
 Surface and Volume Properties
  Accessible surface: 561.454  Positive charged surface: 388.987  Negative charged surface: 172.467  Volume: 315.5
  Hydrophobic surface: 384.111  Hydrophilic surface: 177.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.