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CHEMBRIDGE-ZINC02755493

 MMsINC code: MMs00715473
Type: Neutral
Formula: C20H17ClN2O3
SMILES:   Clc1ccc(OCc2cc(ccc2)C(=O)Nc2ccc(OC)nc2)cc1
InChI:   InChI=1/C20H17ClN2O3/c1-25-19-10-7-17(12-22-19)23-20(24)15-4-2-3-14(11-15)13-26-18-8-5-16(21)6-9-18/h2-12H,13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.82 g/mol  logS: -5.01094  SlogP: 4.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281428  Sterimol/B1: 3.27345  Sterimol/B2: 3.35479  Sterimol/B3: 4.1114
  Sterimol/B4: 6.9375  Sterimol/L: 22.1028 
 
 Surface and Volume Properties
  Accessible surface: 653.412  Positive charged surface: 381.055  Negative charged surface: 272.357  Volume: 339.875
  Hydrophobic surface: 580.695  Hydrophilic surface: 72.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.