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ENAMINE-ZINC03570901

 MMsINC code: MMs01513733
Type: Neutral
Formula: C19H18Cl2NO3+
SMILES:   Clc1c(cccc1Cl)C[NH+](CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C19H17Cl2NO3/c1-22(10-12-4-3-5-16(20)19(12)21)11-13-8-18(23)25-17-9-14(24-2)6-7-15(13)17/h3-9H,10-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=72.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.263 g/mol  logS: -5.94095  SlogP: 3.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704289  Sterimol/B1: 2.31409  Sterimol/B2: 4.43288  Sterimol/B3: 4.68801
  Sterimol/B4: 7.96927  Sterimol/L: 15.526 
 
 Surface and Volume Properties
  Accessible surface: 596.377  Positive charged surface: 348.732  Negative charged surface: 247.645  Volume: 343.625
  Hydrophobic surface: 490.464  Hydrophilic surface: 105.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01513734
ENAMINE-ZINC03570901