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NCID-ZINC01595549

 MMsINC code: MMs02249827
Type: Neutral
Formula: C11H9NO4
SMILES:   O(C(=O)C)c1cccc(CC#N)c1C(O)=O
InChI:   InChI=1/C11H9NO4/c1-7(13)16-9-4-2-3-8(5-6-12)10(9)11(14)15/h2-4H,5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.1202  SlogP: 1.37615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876405  Sterimol/B1: 3.19422  Sterimol/B2: 3.63056  Sterimol/B3: 4.23097
  Sterimol/B4: 5.27967  Sterimol/L: 11.9971 
 
 Surface and Volume Properties
  Accessible surface: 413.804  Positive charged surface: 222.484  Negative charged surface: 191.32  Volume: 196.25
  Hydrophobic surface: 237.808  Hydrophilic surface: 175.996
 
 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


MMs02249828
NCID-ZINC01595549