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ACROSORGANICS-ZINC02569611

 MMsINC code: MMs00014584
Type: Neutral
Formula: C8H12O5
SMILES:   O1C(C(OCC)=O)C1C(OCC)=O
InChI:   InChI=1/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -1.35278  SlogP: -0.12  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601483  Sterimol/B1: 2.13626  Sterimol/B2: 2.74593  Sterimol/B3: 3.3639
  Sterimol/B4: 6.38644  Sterimol/L: 12.7235 
 
 Surface and Volume Properties
  Accessible surface: 423.428  Positive charged surface: 286.537  Negative charged surface: 136.891  Volume: 175.25
  Hydrophobic surface: 266.089  Hydrophilic surface: 157.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.