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ALFAAESAR-ZINC04577766

 MMsINC code: MMs00024921
Type: Neutral
Formula: C6H12O2
SMILES:   OC1C(CCC1O)C
InChI:   InChI=1/C6H12O2/c1-4-2-3-5(7)6(4)8/h4-8H,2-3H2,1H3/t4-,5+,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.14138  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233149  Sterimol/B1: 2.51088  Sterimol/B2: 3.39524  Sterimol/B3: 3.73347
  Sterimol/B4: 3.88703  Sterimol/L: 9.08014 
 
 Surface and Volume Properties
  Accessible surface: 296.173  Positive charged surface: 226.542  Negative charged surface: 69.6311  Volume: 121.125
  Hydrophobic surface: 182.687  Hydrophilic surface: 113.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.