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PUBCHEM-ZINC02886887

 MMsINC code: MMs02954306
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)=103.707 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: 0.0404691  Sterimol/B1: 2.78458  Sterimol/B2: 3.00672  Sterimol/B3: 5.43135
  Sterimol/B4: 5.59001  Sterimol/L: 19.4619 
 
 Surface and Volume Properties
  Accessible surface: 623.818  Positive charged surface: 331.41  Negative charged surface: 292.408  Volume: 336.75
  Hydrophobic surface: 434.833  Hydrophilic surface: 188.985
 
 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


MMs02954307
PUBCHEM-ZINC02886887