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NCID-ZINC01857176

 MMsINC code: MMs02372365
Type: Neutral
Formula: C15H11IO
SMILES:   IC(=C(c1ccccc1)c1ccccc1)C=O
InChI:   InChI=1/C15H11IO/c16-14(11-17)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.156 g/mol  logS: -5.54812  SlogP: 4.00609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19768  Sterimol/B1: 2.574  Sterimol/B2: 3.37117  Sterimol/B3: 3.8263
  Sterimol/B4: 6.85404  Sterimol/L: 12.1631 
 
 Surface and Volume Properties
  Accessible surface: 460.397  Positive charged surface: 212.753  Negative charged surface: 247.645  Volume: 248.625
  Hydrophobic surface: 407.982  Hydrophilic surface: 52.415
 
 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.