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NCID-ZINC01680431

 MMsINC code: MMs02314672
Type: Neutral
Formula: C8H14O3
SMILES:   O(C(=O)CCC(=O)C)CCC
InChI:   InChI=1/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.09521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.63024  SlogP: 1.3088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029074  Sterimol/B1: 2.37506  Sterimol/B2: 2.37567  Sterimol/B3: 2.83123
  Sterimol/B4: 3.66619  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 393.2  Positive charged surface: 275.671  Negative charged surface: 117.53  Volume: 165.75
  Hydrophobic surface: 292.282  Hydrophilic surface: 100.918
 
 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.