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ASINEX-ZINC04487310

 MMsINC code: MMs00340933
Type: Neutral
Formula: C9H10O2
SMILES:   O(C)c1cc(ccc1C=O)C
InChI:   InChI=1/C9H10O2/c1-7-3-4-8(6-10)9(5-7)11-2/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -1.91529  SlogP: 1.81612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0350374  Sterimol/B1: 2.37581  Sterimol/B2: 2.51215  Sterimol/B3: 3.36031
  Sterimol/B4: 5.81871  Sterimol/L: 9.64857 
 
 Surface and Volume Properties
  Accessible surface: 348.625  Positive charged surface: 240.099  Negative charged surface: 108.526  Volume: 153.5
  Hydrophobic surface: 282.004  Hydrophilic surface: 66.621
 
 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.