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IFLAB-ZINC04228206

 MMsINC code: MMs02028284
Type: Neutral
Formula: C6H7NO2
SMILES:   OC(=O)c1[nH]ccc1C
InChI:   InChI=1/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.67009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.11089  SlogP: 1.02132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309185  Sterimol/B1: 1.969  Sterimol/B2: 2.10087  Sterimol/B3: 2.51196
  Sterimol/B4: 6.10869  Sterimol/L: 9.36034 
 
 Surface and Volume Properties
  Accessible surface: 293.314  Positive charged surface: 170.266  Negative charged surface: 123.048  Volume: 116.75
  Hydrophobic surface: 142.069  Hydrophilic surface: 151.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02028285
IFLAB-ZINC04228206