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NCID-ZINC05029434

 MMsINC code: MMs02430133
Type: Ionized
Formula: C9H12O6-2
SMILES:   O1CCOC1(CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H14O6/c10-7(11)1-3-9(4-2-8(12)13)14-5-6-15-9/h1-6H2,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.189 g/mol  logS: -0.76058  SlogP: -2.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133969  Sterimol/B1: 2.32224  Sterimol/B2: 2.45594  Sterimol/B3: 3.89688
  Sterimol/B4: 7.11415  Sterimol/L: 12.6314 
 
 Surface and Volume Properties
  Accessible surface: 405.236  Positive charged surface: 239.979  Negative charged surface: 165.258  Volume: 188
  Hydrophobic surface: 196.083  Hydrophilic surface: 209.153
 
 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:


MMs02430132
NCID-ZINC05029434