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PUBCHEM-ZINC05856724

 MMsINC code: MMs03420053
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(O)CC(C)C)CC
InChI:   InChI=1/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.6828  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126178  Sterimol/B1: 2.21368  Sterimol/B2: 3.50238  Sterimol/B3: 3.55872
  Sterimol/B4: 5.36323  Sterimol/L: 12.3387 
 
 Surface and Volume Properties
  Accessible surface: 388.77  Positive charged surface: 276.304  Negative charged surface: 112.465  Volume: 171.375
  Hydrophobic surface: 248.373  Hydrophilic surface: 140.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.