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NCID-ZINC01678340

MMsINC code: MMs02313135

Type: Neutral
Formula: C14H14O6
SMILES:   O(C(=O)CC(=O)c1ccc(cc1)C(=O)CC(O)=O)CC
InChI:   InChI=1/C14H14O6/c1-2-20-14(19)8-12(16)10-5-3-9(4-6-10)11(15)7-13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.26 g/mol  logS: -2.48976  SlogP: 1.4799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00851715  Sterimol/B1: 2.3748  Sterimol/B2: 2.37591  Sterimol/B3: 2.46332
  Sterimol/B4: 5.79288  Sterimol/L: 18.9738 
 
 Surface and Volume Properties
  Accessible surface: 520.5  Positive charged surface: 317.482  Negative charged surface: 203.019  Volume: 250.125
  Hydrophobic surface: 301.432  Hydrophilic surface: 219.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02313136
NCID-ZINC01678340