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CHEMBRIDGE-ZINC00304823

 MMsINC code: MMs00604767
Type: Ionized
Formula: C11H7INO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.086 g/mol  logS: -3.50818  SlogP: 1.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190643  Sterimol/B1: 2.48016  Sterimol/B2: 2.52928  Sterimol/B3: 3.36248
  Sterimol/B4: 6.39673  Sterimol/L: 12.7533 
 
 Surface and Volume Properties
  Accessible surface: 416.313  Positive charged surface: 153.049  Negative charged surface: 258.094  Volume: 206.625
  Hydrophobic surface: 317.824  Hydrophilic surface: 98.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00604766
CHEMBRIDGE-ZINC00304823