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ACROSORGANICS-ZINC00240989

 MMsINC code: MMs00006536
Type: Neutral
Formula: C12H11NO
SMILES:   O(c1ccc(N)cc1)c1ccccc1
InChI:   InChI=1/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -2.88847  SlogP: 3.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111158  Sterimol/B1: 3.05023  Sterimol/B2: 3.59871  Sterimol/B3: 3.67467
  Sterimol/B4: 4.78681  Sterimol/L: 12.9486 
 
 Surface and Volume Properties
  Accessible surface: 397.158  Positive charged surface: 235.861  Negative charged surface: 161.298  Volume: 189.125
  Hydrophobic surface: 335.438  Hydrophilic surface: 61.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.