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CHEMBRIDGE-ZINC02886889

 MMsINC code: MMs00736096
Type: Ionized
Formula: C20H17ClNO3-
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)/p-1/b17-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.813 g/mol  logS: -5.88983  SlogP: 3.94498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784137  Sterimol/B1: 3.26752  Sterimol/B2: 3.55986  Sterimol/B3: 4.99707
  Sterimol/B4: 8.23066  Sterimol/L: 14.4599 
 
 Surface and Volume Properties
  Accessible surface: 615.639  Positive charged surface: 310.249  Negative charged surface: 305.39  Volume: 337
  Hydrophobic surface: 413.056  Hydrophilic surface: 202.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00736095
CHEMBRIDGE-ZINC02886889