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PUBCHEM-ZINC05420241

 MMsINC code: MMs03263712
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)\C=C(\C)/c1ccccc1C
InChI:   InChI=1/C11H12O2/c1-8-5-3-4-6-10(8)9(2)7-11(12)13/h3-7H,1-2H3,(H,12,13)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.66442  SlogP: 2.48292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15983  Sterimol/B1: 2.33434  Sterimol/B2: 3.24601  Sterimol/B3: 3.78237
  Sterimol/B4: 6.05954  Sterimol/L: 12.09 
 
 Surface and Volume Properties
  Accessible surface: 382.363  Positive charged surface: 226.91  Negative charged surface: 155.454  Volume: 181.375
  Hydrophobic surface: 291.352  Hydrophilic surface: 91.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03263713
PUBCHEM-ZINC05420241