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ASINEX-ZINC02919784

 MMsINC code: MMs00281185
Type: Neutral
Formula: C15H12INO2
SMILES:   Ic1cc2c3c(n(c2cc1)CCC(O)=O)cccc3
InChI:   InChI=1/C15H12INO2/c16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17(14)8-7-15(18)19/h1-6,9H,7-8H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.17 g/mol  logS: -4.28475  SlogP: 4.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575328  Sterimol/B1: 2.77639  Sterimol/B2: 2.82243  Sterimol/B3: 2.9999
  Sterimol/B4: 9.69098  Sterimol/L: 13.8425 
 
 Surface and Volume Properties
  Accessible surface: 501.319  Positive charged surface: 213.547  Negative charged surface: 276.916  Volume: 266
  Hydrophobic surface: 403.407  Hydrophilic surface: 97.912
 
 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


MMs00281186
ASINEX-ZINC02919784