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CHEMBRIDGE-ZINC02742352

 MMsINC code: MMs00714689
Type: Neutral
Formula: C14H12INO4
SMILES:   Ic1ccc(NC(=O)C2C3OC(C=C3)C2C(O)=O)cc1
InChI:   InChI=1/C14H12INO4/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=59.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.157 g/mol  logS: -3.03343  SlogP: 1.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965681  Sterimol/B1: 2.90649  Sterimol/B2: 3.51556  Sterimol/B3: 4.02064
  Sterimol/B4: 5.35012  Sterimol/L: 15.3989 
 
 Surface and Volume Properties
  Accessible surface: 507.272  Positive charged surface: 243.877  Negative charged surface: 263.394  Volume: 264.625
  Hydrophobic surface: 330.795  Hydrophilic surface: 176.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00714690
CHEMBRIDGE-ZINC02742352