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ACROSORGANICS-ZINC00392003

 MMsINC code: MMs00007378
Type: Neutral
Formula: C7H6O2
SMILES:   OC1=CC=CC=CC1=O
InChI:   InChI=1/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.26227  SlogP: 1.1234  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.88597e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 3.58896
  Sterimol/B4: 4.51335  Sterimol/L: 8.8769 
 
 Surface and Volume Properties
  Accessible surface: 283.081  Positive charged surface: 146.344  Negative charged surface: 136.736  Volume: 118.75
  Hydrophobic surface: 201.392  Hydrophilic surface: 81.689
 
 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: no related molecules available.