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PUBCHEM-ZINC02383169

 MMsINC code: MMs02886251
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)CC(CC)CC
InChI:   InChI=1/C7H14O2/c1-3-6(4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.08908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.85639  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175229  Sterimol/B1: 2.53124  Sterimol/B2: 2.66501  Sterimol/B3: 3.18844
  Sterimol/B4: 6.38766  Sterimol/L: 9.42566 
 
 Surface and Volume Properties
  Accessible surface: 329.806  Positive charged surface: 227.581  Negative charged surface: 102.226  Volume: 142
  Hydrophobic surface: 194.231  Hydrophilic surface: 135.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02886252
PUBCHEM-ZINC02383169