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PUBCHEM-ZINC05923439

 MMsINC code: MMs03445087
Type: Neutral
Formula: C6H12O
SMILES:   OCC1CC1CC
InChI:   InChI=1/C6H12O/c1-2-5-3-6(5)4-7/h5-7H,2-4H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.04715  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14203  Sterimol/B1: 2.42354  Sterimol/B2: 2.58424  Sterimol/B3: 3.30316
  Sterimol/B4: 4.0261  Sterimol/L: 10.6635 
 
 Surface and Volume Properties
  Accessible surface: 304.908  Positive charged surface: 230.083  Negative charged surface: 74.8242  Volume: 120.375
  Hydrophobic surface: 199.582  Hydrophilic surface: 105.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.