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CHEMBRIDGE-ZINC02886889

 MMsINC code: MMs00736095
Type: Neutral
Formula: C20H18ClNO3
SMILES:   Clc1cc(ccc1OC(CC)C)\C=C(\C#N)/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H18ClNO3/c1-3-13(2)25-19-9-4-14(11-18(19)21)10-17(12-22)15-5-7-16(8-6-15)20(23)24/h4-11,13H,3H2,1-2H3,(H,23,24)/b17-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.821 g/mol  logS: -5.62938  SlogP: 5.27968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917886  Sterimol/B1: 2.6398  Sterimol/B2: 4.23396  Sterimol/B3: 5.12636
  Sterimol/B4: 7.95222  Sterimol/L: 14.3327 
 
 Surface and Volume Properties
  Accessible surface: 600.46  Positive charged surface: 325.951  Negative charged surface: 274.509  Volume: 337.125
  Hydrophobic surface: 391.255  Hydrophilic surface: 209.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00736096
CHEMBRIDGE-ZINC02886889