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ACROSORGANICS-ZINC00158585

MMsINC code: MMs00005826

Type: Neutral
Formula: C6H7NO
SMILES:   OCc1ncccc1
InChI:   InChI=1/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.05068  SlogP: 0.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249269  Sterimol/B1: 2.37334  Sterimol/B2: 2.37675  Sterimol/B3: 2.48404
  Sterimol/B4: 4.72722  Sterimol/L: 9.68962 
 
 Surface and Volume Properties
  Accessible surface: 284.003  Positive charged surface: 200.159  Negative charged surface: 83.8435  Volume: 110.875
  Hydrophobic surface: 212.748  Hydrophilic surface: 71.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.