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CHEMBRIDGE-ZINC04725651

 MMsINC code: MMs00780906
Type: Neutral
Formula: C17H12INO2
SMILES:   Ic1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(O)=O
InChI:   InChI=1/C17H12INO2/c1-10-3-2-4-13-14(17(20)21)9-15(19-16(10)13)11-5-7-12(18)8-6-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.192 g/mol  logS: -5.48999  SlogP: 4.51302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495557  Sterimol/B1: 2.16389  Sterimol/B2: 2.35186  Sterimol/B3: 2.51199
  Sterimol/B4: 9.5855  Sterimol/L: 16.0806 
 
 Surface and Volume Properties
  Accessible surface: 524.358  Positive charged surface: 227.606  Negative charged surface: 285.849  Volume: 287.25
  Hydrophobic surface: 418.964  Hydrophilic surface: 105.394
 
 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


MMs00780907
CHEMBRIDGE-ZINC04725651