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PUBCHEM-ZINC02143525

 MMsINC code: MMs02876448
Type: Neutral
Formula: C8H14O2
SMILES:   O(CCC#CCC)CCO
InChI:   InChI=1/C8H14O2/c1-2-3-4-5-7-10-8-6-9/h9H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.17683  SlogP: 0.798808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033679  Sterimol/B1: 2.69091  Sterimol/B2: 2.69172  Sterimol/B3: 2.70717
  Sterimol/B4: 3.39825  Sterimol/L: 14.4045 
 
 Surface and Volume Properties
  Accessible surface: 405.277  Positive charged surface: 325.733  Negative charged surface: 79.5438  Volume: 162.625
  Hydrophobic surface: 292.213  Hydrophilic surface: 113.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.