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PUBCHEM-ZINC04745127

 MMsINC code: MMs03165171
Type: Neutral
Formula: C13H15NO4
SMILES:   O(Cc1ccc(NC(=O)\C(=C\C(O)=O)\C)cc1)C
InChI:   InChI=1/C13H15NO4/c1-9(7-12(15)16)13(17)14-11-5-3-10(4-6-11)8-18-2/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.22178  SlogP: 2.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610188  Sterimol/B1: 2.1751  Sterimol/B2: 2.49145  Sterimol/B3: 4.28013
  Sterimol/B4: 6.86642  Sterimol/L: 15.4075 
 
 Surface and Volume Properties
  Accessible surface: 500.123  Positive charged surface: 327.74  Negative charged surface: 172.383  Volume: 237.375
  Hydrophobic surface: 365.423  Hydrophilic surface: 134.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03165172
PUBCHEM-ZINC04745127