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PUBCHEM-ZINC02037399

 MMsINC code: MMs02861910
Type: Neutral
Formula: C7H16O2
SMILES:   O(CC(O)C)CCCC
InChI:   InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.90205  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567454  Sterimol/B1: 2.80071  Sterimol/B2: 2.98113  Sterimol/B3: 3.16715
  Sterimol/B4: 3.25478  Sterimol/L: 13.3173 
 
 Surface and Volume Properties
  Accessible surface: 370.305  Positive charged surface: 290.307  Negative charged surface: 79.9981  Volume: 152.75
  Hydrophobic surface: 274.501  Hydrophilic surface: 95.804
 
 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.