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CHEMBRIDGE-ZINC02827776

 MMsINC code: MMs00721461
Type: Neutral
Formula: C9H10INO2
SMILES:   Ic1ccccc1C(=O)NCCO
InChI:   InChI=1/C9H10INO2/c10-8-4-2-1-3-7(8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.088 g/mol  logS: -2.31999  SlogP: 1.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250957  Sterimol/B1: 2.48368  Sterimol/B2: 2.55754  Sterimol/B3: 2.83074
  Sterimol/B4: 7.19958  Sterimol/L: 12.2846 
 
 Surface and Volume Properties
  Accessible surface: 409.274  Positive charged surface: 222.676  Negative charged surface: 186.598  Volume: 194.75
  Hydrophobic surface: 333.571  Hydrophilic surface: 75.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.