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ACROSORGANICS-ZINC01686501

 MMsINC code: MMs00010908
Type: Neutral
Formula: C6H10O
SMILES:   O=C1CCCC1C
InChI:   InChI=1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.36036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.43988  SlogP: 1.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240888  Sterimol/B1: 2.61515  Sterimol/B2: 3.33982  Sterimol/B3: 3.56711
  Sterimol/B4: 4.08721  Sterimol/L: 7.86964 
 
 Surface and Volume Properties
  Accessible surface: 276.887  Positive charged surface: 191.316  Negative charged surface: 85.5708  Volume: 109.625
  Hydrophobic surface: 213.409  Hydrophilic surface: 63.478
 
 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.