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PUBCHEM-ZINC01530095

 MMsINC code: MMs02813226
Type: Neutral
Formula: C6H6O2
SMILES:   OC1C=CC=CC1=O
InChI:   InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-5,7H/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -0.87983  SlogP: 0.0424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850743  Sterimol/B1: 2.53574  Sterimol/B2: 2.722  Sterimol/B3: 2.89417
  Sterimol/B4: 4.91822  Sterimol/L: 8.23424 
 
 Surface and Volume Properties
  Accessible surface: 269.089  Positive charged surface: 143.976  Negative charged surface: 125.112  Volume: 105.625
  Hydrophobic surface: 163.105  Hydrophilic surface: 105.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.