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CHEMBRIDGE-ZINC04484331

 MMsINC code: MMs00770230
Type: Ionized
Formula: C15H21INO+
SMILES:   Ic1cc(ccc1OCC[NH+](CC=C)CC=C)C
InChI:   InChI=1/C15H20INO/c1-4-8-17(9-5-2)10-11-18-15-7-6-13(3)12-14(15)16/h4-7,12H,1-2,8-11H2,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.243 g/mol  logS: -3.76666  SlogP: 2.23532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102299  Sterimol/B1: 3.69587  Sterimol/B2: 3.79064  Sterimol/B3: 4.4696
  Sterimol/B4: 5.41589  Sterimol/L: 15.2761 
 
 Surface and Volume Properties
  Accessible surface: 533.836  Positive charged surface: 321.807  Negative charged surface: 212.029  Volume: 301.75
  Hydrophobic surface: 443.525  Hydrophilic surface: 90.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00770229
CHEMBRIDGE-ZINC04484331