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ACROSORGANICS-ZINC00391193

 MMsINC code: MMs00007279
Type: Neutral
Formula: C6H7NO
SMILES:   O(C)c1ncccc1
InChI:   InChI=1/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.48838  SlogP: 1.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235878  Sterimol/B1: 2.37472  Sterimol/B2: 2.37538  Sterimol/B3: 3.86994
  Sterimol/B4: 3.93569  Sterimol/L: 9.79041 
 
 Surface and Volume Properties
  Accessible surface: 285.471  Positive charged surface: 213.091  Negative charged surface: 72.3804  Volume: 113.375
  Hydrophobic surface: 260.806  Hydrophilic surface: 24.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.