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ALFAAESAR-ZINC04582716

 MMsINC code: MMs00024933
Type: Neutral
Formula: C12H13NO4
SMILES:   O(CC)c1ccc(NC(=O)\C=C/C(O)=O)cc1
InChI:   InChI=1/C12H13NO4/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.46622  SlogP: 1.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520652  Sterimol/B1: 2.94702  Sterimol/B2: 3.43482  Sterimol/B3: 3.60391
  Sterimol/B4: 4.28908  Sterimol/L: 15.6149 
 
 Surface and Volume Properties
  Accessible surface: 469.954  Positive charged surface: 286.441  Negative charged surface: 183.512  Volume: 220.375
  Hydrophobic surface: 312.04  Hydrophilic surface: 157.914
 
 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


MMs00024934
ALFAAESAR-ZINC04582716