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ACROSORGANICS-ZINC02017330

 MMsINC code: MMs00012375
Type: Neutral
Formula: C8H16O
SMILES:   OC\C=C\CCCCC
InChI:   InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.92333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.27551  SlogP: 2.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605676  Sterimol/B1: 2.52165  Sterimol/B2: 2.89432  Sterimol/B3: 3.28689
  Sterimol/B4: 3.36584  Sterimol/L: 13.5037 
 
 Surface and Volume Properties
  Accessible surface: 375.022  Positive charged surface: 290.949  Negative charged surface: 84.0733  Volume: 156.5
  Hydrophobic surface: 264.111  Hydrophilic surface: 110.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.