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ACROSORGANICS-ZINC00005774

 MMsINC code: MMs00002737
Type: Neutral
Formula: C8H6O2
SMILES:   O=Cc1cc(ccc1)C=O
InChI:   InChI=1/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.134 g/mol  logS: -1.3971  SlogP: 1.3116  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.83112e-06  Sterimol/B1: 2.09716  Sterimol/B2: 2.10307  Sterimol/B3: 3.51999
  Sterimol/B4: 4.77103  Sterimol/L: 10.1795 
 
 Surface and Volume Properties
  Accessible surface: 304.881  Positive charged surface: 172.235  Negative charged surface: 132.646  Volume: 129.625
  Hydrophobic surface: 181.692  Hydrophilic surface: 123.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.