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CHEMBRIDGE-ZINC00297349

 MMsINC code: MMs00603226
Type: Neutral
Formula: C12H11NO4
SMILES:   Oc1cc(O)ccc1\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C12H11NO4/c1-2-17-12(16)9(7-13)5-8-3-4-10(14)6-11(8)15/h3-6,14-15H,2H2,1H3/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.2627  SlogP: 1.56788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261288  Sterimol/B1: 2.89898  Sterimol/B2: 3.05354  Sterimol/B3: 3.42774
  Sterimol/B4: 4.99337  Sterimol/L: 15.3223 
 
 Surface and Volume Properties
  Accessible surface: 461.731  Positive charged surface: 282.668  Negative charged surface: 179.063  Volume: 214.5
  Hydrophobic surface: 244.567  Hydrophilic surface: 217.164
 
 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


MMs00603227
CHEMBRIDGE-ZINC00297349