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NCID-ZINC01601488

 MMsINC code: MMs02254394
Type: Neutral
Formula: C8H10INO
SMILES:   Ic1ccc(NCCO)cc1
InChI:   InChI=1/C8H10INO/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.078 g/mol  logS: -1.97032  SlogP: 1.6954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319369  Sterimol/B1: 2.49052  Sterimol/B2: 2.49071  Sterimol/B3: 2.82456
  Sterimol/B4: 5.06995  Sterimol/L: 13.4176 
 
 Surface and Volume Properties
  Accessible surface: 389.686  Positive charged surface: 207.325  Negative charged surface: 182.361  Volume: 176.125
  Hydrophobic surface: 319.509  Hydrophilic surface: 70.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.