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ACROSORGANICS-ZINC00156709

 MMsINC code: MMs00005483
Type: Neutral
Formula: C7H6O2
SMILES:   Oc1ccc(cc1)C=O
InChI:   InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.02904  SlogP: 1.2047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00962035  Sterimol/B1: 2.13257  Sterimol/B2: 2.20031  Sterimol/B3: 2.42876
  Sterimol/B4: 4.85945  Sterimol/L: 9.72845 
 
 Surface and Volume Properties
  Accessible surface: 289.477  Positive charged surface: 167.861  Negative charged surface: 121.615  Volume: 117
  Hydrophobic surface: 176.321  Hydrophilic surface: 113.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.