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ACROSORGANICS-ZINC01675680

 MMsINC code: MMs00010633
Type: Neutral
Formula: C8H16O
SMILES:   O=CC(CCCC)CC
InChI:   InChI=1/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.38123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.09487  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.089284  Sterimol/B1: 2.6951  Sterimol/B2: 3.31633  Sterimol/B3: 3.44012
  Sterimol/B4: 3.98419  Sterimol/L: 12.2276 
 
 Surface and Volume Properties
  Accessible surface: 355.533  Positive charged surface: 259.888  Negative charged surface: 95.6456  Volume: 154.875
  Hydrophobic surface: 267.43  Hydrophilic surface: 88.103
 
 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.