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ACROSORGANICS-ZINC00394652

 MMsINC code: MMs00007411
Type: Neutral
Formula: C6H12O2
SMILES:   OC1CC(O)CCC1
InChI:   InChI=1/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.14138  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324853  Sterimol/B1: 2.5244  Sterimol/B2: 2.84379  Sterimol/B3: 3.30965
  Sterimol/B4: 5.29895  Sterimol/L: 8.45776 
 
 Surface and Volume Properties
  Accessible surface: 286.665  Positive charged surface: 223.832  Negative charged surface: 62.8328  Volume: 119.875
  Hydrophobic surface: 193.604  Hydrophilic surface: 93.061
 
 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.