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PUBCHEM-ZINC01843690

 MMsINC code: MMs02822729
Type: Neutral
Formula: C14H20INO2
SMILES:   Ic1ccc(cc1)CNC(OCCCCCC)=O
InChI:   InChI=1/C14H20INO2/c1-2-3-4-5-10-18-14(17)16-11-12-6-8-13(15)9-7-12/h6-9H,2-5,10-11H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.223 g/mol  logS: -4.67399  SlogP: 4.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363172  Sterimol/B1: 3.61865  Sterimol/B2: 3.62034  Sterimol/B3: 3.75483
  Sterimol/B4: 4.85735  Sterimol/L: 20.912 
 
 Surface and Volume Properties
  Accessible surface: 583.558  Positive charged surface: 350.042  Negative charged surface: 233.516  Volume: 286
  Hydrophobic surface: 491.081  Hydrophilic surface: 92.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.