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ACROSORGANICS-ZINC01672808

 MMsINC code: MMs00010541
Type: Neutral
Formula: C8H16O
SMILES:   O=C(CCCCCC)C
InChI:   InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.35484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.19926  SlogP: 2.5458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451275  Sterimol/B1: 2.37493  Sterimol/B2: 2.37586  Sterimol/B3: 2.95399
  Sterimol/B4: 3.18859  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 364.46  Positive charged surface: 269.352  Negative charged surface: 95.1077  Volume: 154.125
  Hydrophobic surface: 304.35  Hydrophilic surface: 60.11
 
 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.