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ENAMINE-ZINC03240496

 MMsINC code: MMs01324505
Type: Neutral
Formula: C21H17ClN2O3
SMILES:   Clc1ccc(cc1)C(OCC(=O)c1c2n(C=CC=C2)c(CCC#N)c1C)=O
InChI:   InChI=1/C21H17ClN2O3/c1-14-17(6-4-11-23)24-12-3-2-5-18(24)20(14)19(25)13-27-21(26)15-7-9-16(22)10-8-15/h2-3,5,7-10,12H,4,6,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.831 g/mol  logS: -4.5988  SlogP: 4.44327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149869  Sterimol/B1: 1.969  Sterimol/B2: 2.08603  Sterimol/B3: 3.42967
  Sterimol/B4: 8.5317  Sterimol/L: 20.9242 
 
 Surface and Volume Properties
  Accessible surface: 640.997  Positive charged surface: 309.465  Negative charged surface: 331.532  Volume: 351.875
  Hydrophobic surface: 490.774  Hydrophilic surface: 150.223
 
 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.