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ASINEX-ZINC00295025

 MMsINC code: MMs00111779
Type: Neutral
Formula: C10H12O2
SMILES:   o1cccc1\C=C(/C(=O)CC)\C
InChI:   InChI=1/C10H12O2/c1-3-10(11)8(2)7-9-5-4-6-12-9/h4-7H,3H2,1-2H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.17326  SlogP: 2.662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023668  Sterimol/B1: 2.41653  Sterimol/B2: 2.5166  Sterimol/B3: 3.40043
  Sterimol/B4: 3.75111  Sterimol/L: 13.2404 
 
 Surface and Volume Properties
  Accessible surface: 375.132  Positive charged surface: 218.687  Negative charged surface: 156.445  Volume: 171
  Hydrophobic surface: 322.484  Hydrophilic surface: 52.648
 
 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.