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CHEMBLOCK-ZINC01663875

 MMsINC code: MMs00528548
Type: Neutral
Formula: C8H9NO2
SMILES:   OC(=O)CCc1ccncc1
InChI:   InChI=1/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.03953  SlogP: 1.09877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842087  Sterimol/B1: 2.43091  Sterimol/B2: 2.7305  Sterimol/B3: 2.89513
  Sterimol/B4: 4.8137  Sterimol/L: 11.4688 
 
 Surface and Volume Properties
  Accessible surface: 340.082  Positive charged surface: 234.731  Negative charged surface: 105.35  Volume: 147
  Hydrophobic surface: 225.029  Hydrophilic surface: 115.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00528549
CHEMBLOCK-ZINC01663875