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PUBCHEM-ZINC06707781

 MMsINC code: MMs03844312
Type: Ionized
Formula: C12H12NO6-
SMILES:   O(C(C(OC)=O)c1ccc(N)cc1C(=O)[O-])C(=O)C
InChI:   InChI=1/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.229 g/mol  logS: -2.13287  SlogP: -0.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227208  Sterimol/B1: 2.34803  Sterimol/B2: 2.79515  Sterimol/B3: 5.98101
  Sterimol/B4: 8.27747  Sterimol/L: 12.4725 
 
 Surface and Volume Properties
  Accessible surface: 479.225  Positive charged surface: 280.433  Negative charged surface: 198.792  Volume: 230.875
  Hydrophobic surface: 280.377  Hydrophilic surface: 198.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03844311
PUBCHEM-ZINC06707781