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PUBCHEM-ZINC05842751

 MMsINC code: MMs03411699
Type: Neutral
Formula: C8H16O3
SMILES:   OC(C(CCC)C(O)=O)CC
InChI:   InChI=1/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.96056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.02695  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141391  Sterimol/B1: 2.43756  Sterimol/B2: 3.11085  Sterimol/B3: 3.28953
  Sterimol/B4: 6.70954  Sterimol/L: 11.1671 
 
 Surface and Volume Properties
  Accessible surface: 370.105  Positive charged surface: 254.444  Negative charged surface: 115.66  Volume: 167.375
  Hydrophobic surface: 211.678  Hydrophilic surface: 158.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03411700
PUBCHEM-ZINC05842751