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PUBCHEM-ZINC06707781

 MMsINC code: MMs03844311
Type: Neutral
Formula: C12H13NO6
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)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.237 g/mol  logS: -1.87242  SlogP: 0.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209384  Sterimol/B1: 2.43269  Sterimol/B2: 3.53348  Sterimol/B3: 4.43481
  Sterimol/B4: 8.00472  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 483.712  Positive charged surface: 317.101  Negative charged surface: 166.611  Volume: 234.75
  Hydrophobic surface: 287.596  Hydrophilic surface: 196.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03844312
PUBCHEM-ZINC06707781