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CHEMBLOCK-ZINC04342592

 MMsINC code: MMs00547494
Type: Neutral
Formula: C15H12INO3
SMILES:   Ic1ccccc1C(=O)c1cc2OCCOc2cc1N
InChI:   InChI=1/C15H12INO3/c16-11-4-2-1-3-9(11)15(18)10-7-13-14(8-12(10)17)20-6-5-19-13/h1-4,7-8H,5-6,17H2

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Potential Energy
Epot(MMFF94)=112.323 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: 0.136647  Sterimol/B1: 2.54953  Sterimol/B2: 3.06803  Sterimol/B3: 5.11704
  Sterimol/B4: 7.15022  Sterimol/L: 14.4621 
 
 Surface and Volume Properties
  Accessible surface: 502.243  Positive charged surface: 281.381  Negative charged surface: 220.862  Volume: 268.625
  Hydrophobic surface: 419.388  Hydrophilic surface: 82.855
 
 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.