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PUBCHEM-ZINC01850925

 MMsINC code: MMs02825688
Type: Neutral
Formula: C9H10O2
SMILES:   o1cccc1\C=C(/CC)\C=O
InChI:   InChI=1/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.18055  SlogP: 2.2719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053625  Sterimol/B1: 2.13488  Sterimol/B2: 3.44826  Sterimol/B3: 3.45009
  Sterimol/B4: 4.45046  Sterimol/L: 11.7651 
 
 Surface and Volume Properties
  Accessible surface: 347.532  Positive charged surface: 200.607  Negative charged surface: 146.925  Volume: 154
  Hydrophobic surface: 270.9  Hydrophilic surface: 76.632
 
 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.