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NCID-ZINC01659968

 MMsINC code: MMs02297440
Type: Neutral
Formula: C7H8O2
SMILES:   OC(=O)C=1CC(=CC=1)C
InChI:   InChI=1/C7H8O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -0.96877  SlogP: 1.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380315  Sterimol/B1: 2.37531  Sterimol/B2: 2.38817  Sterimol/B3: 2.46921
  Sterimol/B4: 4.46041  Sterimol/L: 10.1275 
 
 Surface and Volume Properties
  Accessible surface: 307.917  Positive charged surface: 185.792  Negative charged surface: 122.125  Volume: 125.5
  Hydrophobic surface: 203.972  Hydrophilic surface: 103.945
 
 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


MMs02297441
NCID-ZINC01659968