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CHEMBRIDGE-ZINC01181033

 MMsINC code: MMs00682155
Type: Neutral
Formula: C17H12INO2
SMILES:   Ic1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C17H12INO2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.192 g/mol  logS: -5.80344  SlogP: 4.51302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037698  Sterimol/B1: 2.36  Sterimol/B2: 2.51219  Sterimol/B3: 3.95421
  Sterimol/B4: 6.74008  Sterimol/L: 17.0012 
 
 Surface and Volume Properties
  Accessible surface: 540.12  Positive charged surface: 233.299  Negative charged surface: 295.637  Volume: 287.25
  Hydrophobic surface: 432.47  Hydrophilic surface: 107.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00682156
CHEMBRIDGE-ZINC01181033