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ENAMINE-ZINC03571793

 MMsINC code: MMs01514126
Type: Tautomer
Formula: C19H17Cl2NO3
SMILES:   Clc1cc(ccc1Cl)CN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.92 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: 0.0879035  Sterimol/B1: 3.58641  Sterimol/B2: 4.09005  Sterimol/B3: 4.30202
  Sterimol/B4: 7.08309  Sterimol/L: 16.4476 
 
 Surface and Volume Properties
  Accessible surface: 596.919  Positive charged surface: 321.899  Negative charged surface: 275.021  Volume: 334
  Hydrophobic surface: 506.748  Hydrophilic surface: 90.171
 
 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:


MMs01514125
ENAMINE-ZINC03571793