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NCID-ZINC01873441

 MMsINC code: MMs02377110
Type: Neutral
Formula: C9H13INO2+
SMILES:   IC(C([n+]1ccccc1)CO)CO
InChI:   InChI=1/C9H13INO2/c10-8(6-12)9(7-13)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7H2/q+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=86.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.112 g/mol  logS: -1.39955  SlogP: 0.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323339  Sterimol/B1: 3.61309  Sterimol/B2: 4.08728  Sterimol/B3: 4.68874
  Sterimol/B4: 4.99486  Sterimol/L: 9.92232 
 
 Surface and Volume Properties
  Accessible surface: 389.431  Positive charged surface: 253.272  Negative charged surface: 136.158  Volume: 199
  Hydrophobic surface: 304.059  Hydrophilic surface: 85.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.