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PUBCHEM-ZINC00388768

 MMsINC code: MMs02671160
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(C)(C)C)C(=O)C(O)CC
InChI:   InChI=1/C8H16O3/c1-5-6(9)7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.30678  SlogP: 1.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142384  Sterimol/B1: 3.07582  Sterimol/B2: 3.24147  Sterimol/B3: 3.58627
  Sterimol/B4: 4.3142  Sterimol/L: 11.1298 
 
 Surface and Volume Properties
  Accessible surface: 373.157  Positive charged surface: 259.719  Negative charged surface: 113.438  Volume: 170.5
  Hydrophobic surface: 237.303  Hydrophilic surface: 135.854
 
 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.