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ASINEX-ZINC00523293

 MMsINC code: MMs00137945
Type: Neutral
Formula: C15H11NO4
SMILES:   o1c(ccc1\C=C(/C#N)\C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C15H11NO4/c1-19-12-4-2-10(3-5-12)14-7-6-13(20-14)8-11(9-16)15(17)18/h2-8H,1H3,(H,17,18)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.256 g/mol  logS: -4.44419  SlogP: 2.94678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321822  Sterimol/B1: 2.37442  Sterimol/B2: 2.3747  Sterimol/B3: 3.77767
  Sterimol/B4: 5.384  Sterimol/L: 16.6593 
 
 Surface and Volume Properties
  Accessible surface: 496.2  Positive charged surface: 288.757  Negative charged surface: 207.443  Volume: 251.75
  Hydrophobic surface: 335.06  Hydrophilic surface: 161.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00137946
ASINEX-ZINC00523293