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FRINTON-ZINC01690187

 MMsINC code: MMs01727901
Type: Neutral
Formula: C8H14O
SMILES:   O=C(CC1CCCC1)C
InChI:   InChI=1/C8H14O/c1-7(9)6-8-4-2-3-5-8/h8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -2.09722  SlogP: 2.1557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108085  Sterimol/B1: 2.67547  Sterimol/B2: 3.14768  Sterimol/B3: 3.37269
  Sterimol/B4: 3.44999  Sterimol/L: 10.4918 
 
 Surface and Volume Properties
  Accessible surface: 333.773  Positive charged surface: 247.902  Negative charged surface: 85.8719  Volume: 144.875
  Hydrophobic surface: 303.63  Hydrophilic surface: 30.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.