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PUBCHEM-ZINC03647675

 MMsINC code: MMs03033259
Type: Neutral
Formula: C9H16O4
SMILES:   OC(CCCC(=O)CCC)C(O)=O
InChI:   InChI=1/C9H16O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h8,11H,2-6H2,1H3,(H,12,13)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.725  SlogP: 0.9714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435909  Sterimol/B1: 2.75621  Sterimol/B2: 2.94235  Sterimol/B3: 2.99093
  Sterimol/B4: 3.79565  Sterimol/L: 14.8949 
 
 Surface and Volume Properties
  Accessible surface: 422.436  Positive charged surface: 293.594  Negative charged surface: 128.842  Volume: 186
  Hydrophobic surface: 235.075  Hydrophilic surface: 187.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033260
PUBCHEM-ZINC03647675