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ENAMINE-ZINC03571793

 MMsINC code: MMs01514125
Type: Neutral
Formula: C19H18Cl2NO3+
SMILES:   Clc1cc(ccc1Cl)C[NH+](CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C19H17Cl2NO3/c1-22(10-12-3-6-16(20)17(21)7-12)11-13-8-19(23)25-18-9-14(24-2)4-5-15(13)18/h3-9H,10-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=75.6851 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: 0.0709985  Sterimol/B1: 2.68273  Sterimol/B2: 4.40316  Sterimol/B3: 4.48207
  Sterimol/B4: 7.45574  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 606.047  Positive charged surface: 332.521  Negative charged surface: 273.526  Volume: 344.625
  Hydrophobic surface: 500.625  Hydrophilic surface: 105.422
 
 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


MMs01514126
ENAMINE-ZINC03571793