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MAYBRIDGE-ZINC04277231

 MMsINC code: MMs02162709
Type: Neutral
Formula: C9H8O2
SMILES:   O1c2c(CC1)cccc2C=O
InChI:   InChI=1/C9H8O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,6H,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.161 g/mol  logS: -1.62524  SlogP: 1.43397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448404  Sterimol/B1: 2.52297  Sterimol/B2: 2.68471  Sterimol/B3: 2.68476
  Sterimol/B4: 6.09754  Sterimol/L: 9.51937 
 
 Surface and Volume Properties
  Accessible surface: 328.448  Positive charged surface: 219.826  Negative charged surface: 108.622  Volume: 144.875
  Hydrophobic surface: 257.761  Hydrophilic surface: 70.687
 
 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.