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NCID-ZINC01682454

 MMsINC code: MMs02316199
Type: Neutral
Formula: C6H10O6
SMILES:   O(C(C(O)C(OC)=O)C(O)=O)C
InChI:   InChI=1/C6H10O6/c1-11-4(5(8)9)3(7)6(10)12-2/h3-4,7H,1-2H3,(H,8,9)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.06535  SlogP: -1.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177553  Sterimol/B1: 2.29689  Sterimol/B2: 3.14526  Sterimol/B3: 3.32497
  Sterimol/B4: 5.32731  Sterimol/L: 10.626 
 
 Surface and Volume Properties
  Accessible surface: 349.392  Positive charged surface: 248.297  Negative charged surface: 101.095  Volume: 149.375
  Hydrophobic surface: 174.691  Hydrophilic surface: 174.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02316200
NCID-ZINC01682454