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ENAMINE-ZINC03571671

 MMsINC code: MMs01514098
Type: Tautomer
Formula: C19H17Cl2NO3
SMILES:   Clc1cc(Cl)ccc1CN(CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C19H17Cl2NO3/c1-22(10-12-3-4-14(20)8-17(12)21)11-13-7-19(23)25-18-9-15(24-2)5-6-16(13)18/h3-9H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.255 g/mol  logS: -5.96534  SlogP: 4.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915196  Sterimol/B1: 3.3849  Sterimol/B2: 4.19459  Sterimol/B3: 4.38722
  Sterimol/B4: 7.50492  Sterimol/L: 14.6866 
 
 Surface and Volume Properties
  Accessible surface: 578.725  Positive charged surface: 323.04  Negative charged surface: 255.685  Volume: 334.25
  Hydrophobic surface: 490.786  Hydrophilic surface: 87.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01514097
ENAMINE-ZINC03571671