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PUBCHEM-ZINC01104491

 MMsINC code: MMs02770884
Type: Neutral
Formula: C7H14O
SMILES:   O1CCCCC1CC
InChI:   InChI=1/C7H14O/c1-2-7-5-3-4-6-8-7/h7H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.51965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.01631  SlogP: 1.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139794  Sterimol/B1: 2.82584  Sterimol/B2: 2.98947  Sterimol/B3: 3.40059
  Sterimol/B4: 4.1945  Sterimol/L: 10.1011 
 
 Surface and Volume Properties
  Accessible surface: 311.348  Positive charged surface: 254.979  Negative charged surface: 56.3685  Volume: 133.875
  Hydrophobic surface: 283.327  Hydrophilic surface: 28.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.