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NCID-ZINC01747132

 MMsINC code: MMs02361070
Type: Ionized
Formula: C12H14O8-4
SMILES:   O=C([O-])C(CCC(CC)(C(=O)[O-])C(=O)[O-])(CC)C(=O)[O-]
InChI:   InChI=1/C12H18O8/c1-3-11(7(13)14,8(15)16)5-6-12(4-2,9(17)18)10(19)20/h3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.236 g/mol  logS: -1.96618  SlogP: -4.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20986  Sterimol/B1: 3.11553  Sterimol/B2: 4.08841  Sterimol/B3: 4.21007
  Sterimol/B4: 6.4482  Sterimol/L: 11.6283 
 
 Surface and Volume Properties
  Accessible surface: 442.354  Positive charged surface: 167.647  Negative charged surface: 274.707  Volume: 243.875
  Hydrophobic surface: 142.403  Hydrophilic surface: 299.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  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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Parent related molecule:


MMs02361069
NCID-ZINC01747132