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ACROSORGANICS-ZINC01577145

 MMsINC code: MMs00009409
Type: Neutral
Formula: C7H6O2
SMILES:   o1cccc1\C=C\C=O
InChI:   InChI=1/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.64838  SlogP: 1.4917  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.30051e-07  Sterimol/B1: 2.0971  Sterimol/B2: 2.09831  Sterimol/B3: 3.35951
  Sterimol/B4: 3.63747  Sterimol/L: 11.0231 
 
 Surface and Volume Properties
  Accessible surface: 301.197  Positive charged surface: 149.382  Negative charged surface: 151.815  Volume: 122.25
  Hydrophobic surface: 228.657  Hydrophilic surface: 72.54
 
 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.