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ASINEX-ZINC04851387

 MMsINC code: MMs00381952
Type: Neutral
Formula: C19H16O3
SMILES:   o1cccc1\C=C\C=C/1\CC\C(=C\C=C\c2occc2)\C\1=O
InChI:   InChI=1/C19H16O3/c20-19-15(5-1-7-17-9-3-13-21-17)11-12-16(19)6-2-8-18-10-4-14-22-18/h1-10,13-14H,11-12H2/b7-1+,8-2+,15-5-,16-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.91597  SlogP: 4.8149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00345449  Sterimol/B1: 2.3795  Sterimol/B2: 2.38038  Sterimol/B3: 3.32983
  Sterimol/B4: 6.46941  Sterimol/L: 20.0812 
 
 Surface and Volume Properties
  Accessible surface: 588.865  Positive charged surface: 292.614  Negative charged surface: 296.251  Volume: 292.625
  Hydrophobic surface: 542.843  Hydrophilic surface: 46.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.