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CHEMBRIDGE-ZINC00295125

 MMsINC code: MMs00602868
Type: Neutral
Formula: C6H12O2
SMILES:   OC1CCCC1CO
InChI:   InChI=1/C6H12O2/c7-4-5-2-1-3-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.01594  SlogP: 0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201922  Sterimol/B1: 2.56054  Sterimol/B2: 2.81704  Sterimol/B3: 3.1039
  Sterimol/B4: 5.12147  Sterimol/L: 9.09776 
 
 Surface and Volume Properties
  Accessible surface: 295.941  Positive charged surface: 243.453  Negative charged surface: 52.4882  Volume: 121.625
  Hydrophobic surface: 205.83  Hydrophilic surface: 90.111
 
 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.