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CHEMBLOCK-ZINC04342649

 MMsINC code: MMs00547551
Type: Neutral
Formula: C15H12INO3
SMILES:   Ic1cc(ccc1)C(=O)c1cc2OCCOc2cc1N
InChI:   InChI=1/C15H12INO3/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(8-12(11)17)20-5-4-19-13/h1-3,6-8H,4-5,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.169 g/mol  logS: -4.41969  SlogP: 2.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139512  Sterimol/B1: 3.55008  Sterimol/B2: 4.5252  Sterimol/B3: 4.63297
  Sterimol/B4: 5.6559  Sterimol/L: 14.429 
 
 Surface and Volume Properties
  Accessible surface: 512.941  Positive charged surface: 273.148  Negative charged surface: 239.793  Volume: 271.25
  Hydrophobic surface: 417.139  Hydrophilic surface: 95.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.