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CHEMBRIDGE-ZINC04820596

 MMsINC code: MMs00792768
Type: Neutral
Formula: C22H17NO5
SMILES:   o1c(ccc1\C=C(\C#N)/c1cc(OC)c(OC)cc1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H17NO5/c1-26-20-9-7-16(12-21(20)27-2)17(13-23)11-18-8-10-19(28-18)14-3-5-15(6-4-14)22(24)25/h3-12H,1-2H3,(H,24,25)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.38 g/mol  logS: -6.23603  SlogP: 4.72618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480724  Sterimol/B1: 2.50677  Sterimol/B2: 4.18636  Sterimol/B3: 5.30198
  Sterimol/B4: 5.94195  Sterimol/L: 21.0959 
 
 Surface and Volume Properties
  Accessible surface: 655.267  Positive charged surface: 408.719  Negative charged surface: 246.548  Volume: 354.625
  Hydrophobic surface: 488.97  Hydrophilic surface: 166.297
 
 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


MMs00792769
CHEMBRIDGE-ZINC04820596