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PUBCHEM-ZINC01436123

 MMsINC code: MMs02805431
Type: Neutral
Formula: C7H14O2
SMILES:   OC1CCCCC1CO
InChI:   InChI=1/C7H14O2/c8-5-6-3-1-2-4-7(6)9/h6-9H,1-5H2/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.53116  SlogP: 0.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171496  Sterimol/B1: 2.42749  Sterimol/B2: 2.65256  Sterimol/B3: 3.10197
  Sterimol/B4: 5.98251  Sterimol/L: 9.86611 
 
 Surface and Volume Properties
  Accessible surface: 315.083  Positive charged surface: 255.516  Negative charged surface: 59.5677  Volume: 138.625
  Hydrophobic surface: 223.68  Hydrophilic surface: 91.403
 
 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.