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PUBCHEM-ZINC02390330

 MMsINC code: MMs02886984
Type: Neutral
Formula: C8H14O
SMILES:   OC(CC#CCC)CC
InChI:   InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h8-9H,3-4,7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.44825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.56317  SlogP: 1.56081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630183  Sterimol/B1: 2.72651  Sterimol/B2: 2.8745  Sterimol/B3: 3.27779
  Sterimol/B4: 3.28746  Sterimol/L: 13.2651 
 
 Surface and Volume Properties
  Accessible surface: 369.496  Positive charged surface: 273.294  Negative charged surface: 96.202  Volume: 152.5
  Hydrophobic surface: 256.968  Hydrophilic surface: 112.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.