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CHEMDIV-ZINC00645470

 MMsINC code: MMs00856385
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1cc(Nc2c3c(ncc2C(OCC)=O)c(OC)ccc3)ccc1
InChI:   InChI=1/C19H17ClN2O3/c1-3-25-19(23)15-11-21-18-14(8-5-9-16(18)24-2)17(15)22-13-7-4-6-12(20)10-13/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.08735  SlogP: 4.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108795  Sterimol/B1: 2.36587  Sterimol/B2: 3.89923  Sterimol/B3: 5.22099
  Sterimol/B4: 9.96348  Sterimol/L: 14.8202 
 
 Surface and Volume Properties
  Accessible surface: 603.641  Positive charged surface: 384.843  Negative charged surface: 215.966  Volume: 329.75
  Hydrophobic surface: 519.569  Hydrophilic surface: 84.072
 
 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.