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CHEMSTAR-ZINC04503546

 MMsINC code: MMs01112964
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1ccc(cc1C(OCCC)=O)-c1oc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C18H13ClN2O3/c1-2-7-23-18(22)15-9-13(3-5-16(15)19)17-6-4-14(24-17)8-12(10-20)11-21/h3-6,8-9H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -6.42034  SlogP: 4.59737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102983  Sterimol/B1: 2.37443  Sterimol/B2: 2.3776  Sterimol/B3: 5.63257
  Sterimol/B4: 8.81435  Sterimol/L: 14.6439 
 
 Surface and Volume Properties
  Accessible surface: 585.829  Positive charged surface: 316.126  Negative charged surface: 269.702  Volume: 315.125
  Hydrophobic surface: 408.327  Hydrophilic surface: 177.502
 
 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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Ions/Tautomers related molecules: no related molecules available.