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ACROSORGANICS-ZINC01641021

 MMsINC code: MMs00010070
Type: Neutral
Formula: C6H12O
SMILES:   O=CCCCCC
InChI:   InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.698702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.37788  SlogP: 1.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0872596  Sterimol/B1: 2.5701  Sterimol/B2: 2.57774  Sterimol/B3: 2.62259
  Sterimol/B4: 3.02264  Sterimol/L: 11.1785 
 
 Surface and Volume Properties
  Accessible surface: 304.93  Positive charged surface: 224.329  Negative charged surface: 80.6014  Volume: 121.125
  Hydrophobic surface: 218.453  Hydrophilic surface: 86.477
 
 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.