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PUBCHEM-ZINC05842647

 MMsINC code: MMs03411644
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(CO)C)CCC
InChI:   InChI=1/C7H16O2/c1-3-4-7(9)6(2)5-8/h6-9H,3-5H2,1-2H3/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.6332  SlogP: 0.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118744  Sterimol/B1: 2.79079  Sterimol/B2: 3.36262  Sterimol/B3: 3.39849
  Sterimol/B4: 3.53735  Sterimol/L: 11.9 
 
 Surface and Volume Properties
  Accessible surface: 342.317  Positive charged surface: 261.569  Negative charged surface: 80.7477  Volume: 149.75
  Hydrophobic surface: 220.285  Hydrophilic surface: 122.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.