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NCID-ZINC01584906

 MMsINC code: MMs02241439
Type: Ionized
Formula: C9H14O6-2
SMILES:   O(CCC(=O)[O-])CCCOCCC(=O)[O-]
InChI:   InChI=1/C9H16O6/c10-8(11)2-6-14-4-1-5-15-7-3-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.67683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.35401  SlogP: -2.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224874  Sterimol/B1: 2.37853  Sterimol/B2: 2.37907  Sterimol/B3: 2.40747
  Sterimol/B4: 3.46372  Sterimol/L: 17.8392 
 
 Surface and Volume Properties
  Accessible surface: 466.224  Positive charged surface: 300.936  Negative charged surface: 165.288  Volume: 200.125
  Hydrophobic surface: 258.578  Hydrophilic surface: 207.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02241438
NCID-ZINC01584906