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NCID-ZINC01671398

 MMsINC code: MMs02307393
Type: Neutral
Formula: C11H13NO6
SMILES:   O(C(=O)c1c(c[nH]c1C(O)=O)CCC(O)=O)CC
InChI:   InChI=1/C11H13NO6/c1-2-18-11(17)8-6(3-4-7(13)14)5-12-9(8)10(15)16/h5,12H,2-4H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.16809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.226 g/mol  logS: -0.57215  SlogP: 0.90677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11137  Sterimol/B1: 2.23345  Sterimol/B2: 2.49342  Sterimol/B3: 4.43405
  Sterimol/B4: 9.19284  Sterimol/L: 13.4879 
 
 Surface and Volume Properties
  Accessible surface: 470.44  Positive charged surface: 288.117  Negative charged surface: 182.323  Volume: 224.625
  Hydrophobic surface: 177.932  Hydrophilic surface: 292.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02307394
NCID-ZINC01671398