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ALFAAESAR-ZINC00128638

 MMsINC code: MMs00019725
Type: Neutral
Formula: C8H7NO2
SMILES:   O1Cc2c(cc(N)cc2)C1=O
InChI:   InChI=1/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -1.60989  SlogP: 1.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189391  Sterimol/B1: 2.37778  Sterimol/B2: 2.37931  Sterimol/B3: 2.83277
  Sterimol/B4: 5.8245  Sterimol/L: 9.72142 
 
 Surface and Volume Properties
  Accessible surface: 316.174  Positive charged surface: 198.382  Negative charged surface: 117.792  Volume: 137.75
  Hydrophobic surface: 166.601  Hydrophilic surface: 149.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.