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NCID-ZINC01873439

 MMsINC code: MMs02377109
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8435 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: 0.271469  Sterimol/B1: 3.32137  Sterimol/B2: 3.42729  Sterimol/B3: 3.6408
  Sterimol/B4: 5.16007  Sterimol/L: 11.8146 
 
 Surface and Volume Properties
  Accessible surface: 402.171  Positive charged surface: 254.988  Negative charged surface: 147.183  Volume: 204
  Hydrophobic surface: 311.715  Hydrophilic surface: 90.456
 
 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.