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PUBCHEM-ZINC06382300

 MMsINC code: MMs03697033
Type: Neutral
Formula: C13H20INO
SMILES:   Ic1ccc(cc1)COCCN(CC)CC
InChI:   InChI=1/C13H20INO/c1-3-15(4-2)9-10-16-11-12-5-7-13(14)8-6-12/h5-8H,3-4,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.213 g/mol  logS: -3.04491  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111226  Sterimol/B1: 2.85941  Sterimol/B2: 3.54416  Sterimol/B3: 4.20366
  Sterimol/B4: 5.3897  Sterimol/L: 15.277 
 
 Surface and Volume Properties
  Accessible surface: 524.137  Positive charged surface: 317.908  Negative charged surface: 206.229  Volume: 267.375
  Hydrophobic surface: 474.83  Hydrophilic surface: 49.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03697034
PUBCHEM-ZINC06382300