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AURORAFEINCHEMIE-ZINC03120590

 MMsINC code: MMs00455591
Type: Neutral
Formula: C9H6FNO2
SMILES:   FC=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C9H6FNO2/c10-7-8(12)5-3-1-2-4-6(5)11-9(7)13/h1-4H,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=36.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.15 g/mol  logS: -2.27851  SlogP: 1.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75538e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 3.07067
  Sterimol/B4: 5.01232  Sterimol/L: 10.3058 
 
 Surface and Volume Properties
  Accessible surface: 331.689  Positive charged surface: 173.599  Negative charged surface: 158.091  Volume: 150.5
  Hydrophobic surface: 218.801  Hydrophilic surface: 112.888
 
 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: no related molecules available.