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CHEMBLOCK-ZINC01075563

 MMsINC code: MMs00514180
Type: Neutral
Formula: C19H19ClN2O4
SMILES:   Clc1cc(C(=O)Nc2cc(OCC)c(OCC)cc2C#N)c(OC)cc1
InChI:   InChI=1/C19H19ClN2O4/c1-4-25-17-8-12(11-21)15(10-18(17)26-5-2)22-19(23)14-9-13(20)6-7-16(14)24-3/h6-10H,4-5H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.824 g/mol  logS: -5.24565  SlogP: 4.26998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283348  Sterimol/B1: 2.92468  Sterimol/B2: 3.68163  Sterimol/B3: 5.79677
  Sterimol/B4: 7.10449  Sterimol/L: 17.5032 
 
 Surface and Volume Properties
  Accessible surface: 658.371  Positive charged surface: 410.278  Negative charged surface: 248.093  Volume: 343.25
  Hydrophobic surface: 502.613  Hydrophilic surface: 155.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.