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ACDBLOCKS-ZINC03734450

 MMsINC code: MMs00001564
Type: Tautomer
Formula: C11H14IN
SMILES:   Ic1ccccc1C1NCCCC1
InChI:   InChI=1/C11H14IN/c12-10-6-2-1-5-9(10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.144 g/mol  logS: -2.87105  SlogP: 3.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111641  Sterimol/B1: 2.42054  Sterimol/B2: 2.70842  Sterimol/B3: 4.00206
  Sterimol/B4: 6.56015  Sterimol/L: 12.0425 
 
 Surface and Volume Properties
  Accessible surface: 404.84  Positive charged surface: 235.322  Negative charged surface: 169.518  Volume: 209.625
  Hydrophobic surface: 387.017  Hydrophilic surface: 17.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00001563
ACDBLOCKS-ZINC03734450