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CHEMBRIDGE-ZINC00304823

 MMsINC code: MMs00604766
Type: Neutral
Formula: C11H8INO2
SMILES:   Ic1cc2c(nc(cc2C(O)=O)C)cc1
InChI:   InChI=1/C11H8INO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.094 g/mol  logS: -3.24773  SlogP: 2.84602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119386  Sterimol/B1: 2.34836  Sterimol/B2: 2.51268  Sterimol/B3: 3.08724
  Sterimol/B4: 7.11848  Sterimol/L: 12.7315 
 
 Surface and Volume Properties
  Accessible surface: 420.223  Positive charged surface: 186.061  Negative charged surface: 229.12  Volume: 208.625
  Hydrophobic surface: 315.167  Hydrophilic surface: 105.056
 
 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


MMs00604767
CHEMBRIDGE-ZINC00304823