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CHEMBRIDGE-ZINC04811149

 MMsINC code: MMs00789687
Type: Neutral
Formula: C20H19NO4
SMILES:   O(C(C)C)c1c(cccc1OC)\C=C(\C#N)/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H19NO4/c1-13(2)25-19-16(5-4-6-18(19)24-3)11-17(12-21)14-7-9-15(10-8-14)20(22)23/h4-11,13H,1-3H3,(H,22,23)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.7437  SlogP: 4.24478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949539  Sterimol/B1: 3.61588  Sterimol/B2: 3.65111  Sterimol/B3: 5.60583
  Sterimol/B4: 6.93666  Sterimol/L: 15.1217 
 
 Surface and Volume Properties
  Accessible surface: 583.117  Positive charged surface: 362.759  Negative charged surface: 220.358  Volume: 331.625
  Hydrophobic surface: 367.489  Hydrophilic surface: 215.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00789688
CHEMBRIDGE-ZINC04811149