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PUBCHEM-ZINC05954611

 MMsINC code: MMs03458553
Type: Neutral
Formula: C6H12O2
SMILES:   O1C(CCO)C1CC
InChI:   InChI=1/C6H12O2/c1-2-5-6(8-5)3-4-7/h5-7H,2-4H2,1H3/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.41023  SlogP: 0.5462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685837  Sterimol/B1: 2.4078  Sterimol/B2: 2.5535  Sterimol/B3: 3.06107
  Sterimol/B4: 3.73014  Sterimol/L: 10.9493 
 
 Surface and Volume Properties
  Accessible surface: 317.045  Positive charged surface: 225.62  Negative charged surface: 91.4247  Volume: 126.875
  Hydrophobic surface: 216.22  Hydrophilic surface: 100.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.