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PUBCHEM-ZINC05759310

 MMsINC code: MMs03373280
Type: Neutral
Formula: C11H14O3
SMILES:   o1cccc1\C=C\C(OCC(C)C)=O
InChI:   InChI=1/C11H14O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-7,9H,8H2,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.75475  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024923  Sterimol/B1: 2.36195  Sterimol/B2: 2.46638  Sterimol/B3: 3.53192
  Sterimol/B4: 5.01751  Sterimol/L: 15.561 
 
 Surface and Volume Properties
  Accessible surface: 441.46  Positive charged surface: 261.553  Negative charged surface: 179.906  Volume: 198
  Hydrophobic surface: 354.598  Hydrophilic surface: 86.862
 
 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.