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NCID-ZINC01680432

 MMsINC code: MMs02314673
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(C)C)C(=O)C(OC(C)C)=O
InChI:   InChI=1/C8H14O4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.71572  SlogP: 0.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487218  Sterimol/B1: 2.29618  Sterimol/B2: 2.87613  Sterimol/B3: 3.29288
  Sterimol/B4: 4.888  Sterimol/L: 12.9825 
 
 Surface and Volume Properties
  Accessible surface: 404.607  Positive charged surface: 261.088  Negative charged surface: 143.519  Volume: 174.375
  Hydrophobic surface: 238.096  Hydrophilic surface: 166.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.