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PUBCHEM-ZINC05574153

 MMsINC code: MMs03311082
Type: Neutral
Formula: C13H13NO5
SMILES:   O(C)c1cc(cc(O)c1O)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C13H13NO5/c1-3-19-13(17)9(7-14)4-8-5-10(15)12(16)11(6-8)18-2/h4-6,15-16H,3H2,1-2H3/b9-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -2.31308  SlogP: 1.57648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280854  Sterimol/B1: 3.10557  Sterimol/B2: 3.20461  Sterimol/B3: 4.56455
  Sterimol/B4: 4.90937  Sterimol/L: 15.4673 
 
 Surface and Volume Properties
  Accessible surface: 501.093  Positive charged surface: 334.398  Negative charged surface: 166.696  Volume: 239.375
  Hydrophobic surface: 278.64  Hydrophilic surface: 222.453
 
 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: no related molecules available.