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ENAMINE-ZINC03231432

 MMsINC code: MMs01319307
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)/C(=C\c1cc(OC)c(OCCC)cc1)/C#N
InChI:   InChI=1/C19H18ClNO2/c1-3-10-23-18-9-4-14(12-19(18)22-2)11-16(13-21)15-5-7-17(20)8-6-15/h4-9,11-12H,3,10H2,1-2H3/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -5.38315  SlogP: 5.20158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114746  Sterimol/B1: 2.8973  Sterimol/B2: 4.70194  Sterimol/B3: 4.80418
  Sterimol/B4: 8.54707  Sterimol/L: 15.9506 
 
 Surface and Volume Properties
  Accessible surface: 600.419  Positive charged surface: 361.731  Negative charged surface: 238.689  Volume: 318.75
  Hydrophobic surface: 487.918  Hydrophilic surface: 112.501
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.