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PUBCHEM-ZINC03580982

 MMsINC code: MMs03016930
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-/m1/s1

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Potential Energy
Epot(MMFF94)=65.1187 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: 0.29689  Sterimol/B1: 2.14203  Sterimol/B2: 4.10687  Sterimol/B3: 4.16553
  Sterimol/B4: 8.59294  Sterimol/L: 12.1083 
 
 Surface and Volume Properties
  Accessible surface: 479.332  Positive charged surface: 316.933  Negative charged surface: 162.398  Volume: 233
  Hydrophobic surface: 276.927  Hydrophilic surface: 202.405
 
 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


MMs03016931
PUBCHEM-ZINC03580982