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PUBCHEM-ZINC00580300

 MMsINC code: MMs02709450
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)/C(=C/c1cc(OCC)c(OCC)cc1)/C#N
InChI:   InChI=1/C19H18ClNO2/c1-3-22-18-10-5-14(12-19(18)23-4-2)11-16(13-21)15-6-8-17(20)9-7-15/h5-12H,3-4H2,1-2H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -5.50859  SlogP: 5.20158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260678  Sterimol/B1: 2.53943  Sterimol/B2: 2.84471  Sterimol/B3: 3.66715
  Sterimol/B4: 8.96667  Sterimol/L: 18.1287 
 
 Surface and Volume Properties
  Accessible surface: 619.736  Positive charged surface: 352.725  Negative charged surface: 267.011  Volume: 320.375
  Hydrophobic surface: 507.411  Hydrophilic surface: 112.325
 
 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.