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ACROSORGANICS-ZINC00900814

 MMsINC code: MMs00008246
Type: Neutral
Formula: C6H6O2
SMILES:   o1c(ccc1C)C=O
InChI:   InChI=1/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -1.45595  SlogP: 1.40052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258678  Sterimol/B1: 2.09839  Sterimol/B2: 2.512  Sterimol/B3: 3.10297
  Sterimol/B4: 4.08847  Sterimol/L: 9.36903 
 
 Surface and Volume Properties
  Accessible surface: 286.92  Positive charged surface: 163.169  Negative charged surface: 123.751  Volume: 108.75
  Hydrophobic surface: 205.816  Hydrophilic surface: 81.104
 
 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.