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AURORAFEINCHEMIE-ZINC00391872

MMsINC code: MMs00446734

Type: Neutral
Formula: C6H7NO
SMILES:   O(N)c1ccccc1
InChI:   InChI=1/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -1.52118  SlogP: 0.9391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459153  Sterimol/B1: 2.26116  Sterimol/B2: 2.71429  Sterimol/B3: 3.60224
  Sterimol/B4: 3.78509  Sterimol/L: 9.7022 
 
 Surface and Volume Properties
  Accessible surface: 288.628  Positive charged surface: 180.999  Negative charged surface: 107.629  Volume: 111.875
  Hydrophobic surface: 217.091  Hydrophilic surface: 71.537
 
 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.