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PUBCHEM-ZINC00560416

 MMsINC code: MMs02703310
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(\C#N)/c1ccc(cc1)C
InChI:   InChI=1/C18H16ClNO2/c1-3-22-17-10-13(9-16(19)18(17)21)8-15(11-20)14-6-4-12(2)5-7-14/h4-10,21H,3H2,1-2H3/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.24297  SlogP: 4.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121027  Sterimol/B1: 3.00715  Sterimol/B2: 4.17543  Sterimol/B3: 5.2444
  Sterimol/B4: 7.25726  Sterimol/L: 14.7595 
 
 Surface and Volume Properties
  Accessible surface: 556.132  Positive charged surface: 322.643  Negative charged surface: 233.489  Volume: 301.125
  Hydrophobic surface: 407.829  Hydrophilic surface: 148.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.