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NCID-ZINC01675967

 MMsINC code: MMs02311251
Type: Neutral
Formula: C8H16O
SMILES:   O=C(CCCC)CCC
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.39737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.88581  SlogP: 2.5458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437025  Sterimol/B1: 2.37528  Sterimol/B2: 2.37531  Sterimol/B3: 2.79788
  Sterimol/B4: 3.10281  Sterimol/L: 13.454 
 
 Surface and Volume Properties
  Accessible surface: 367.223  Positive charged surface: 280.3  Negative charged surface: 86.9231  Volume: 155.75
  Hydrophobic surface: 293.646  Hydrophilic surface: 73.577
 
 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.