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PUBCHEM-ZINC02144162

 MMsINC code: MMs02876515
Type: Neutral
Formula: C5H8O2
SMILES:   O(CC#C)CCO
InChI:   InChI=1/C5H8O2/c1-2-4-7-5-3-6/h1,6H,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.44929  SlogP: -0.371492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073939  Sterimol/B1: 2.24821  Sterimol/B2: 2.63854  Sterimol/B3: 2.7906
  Sterimol/B4: 3.90663  Sterimol/L: 10.4219 
 
 Surface and Volume Properties
  Accessible surface: 307.827  Positive charged surface: 195.678  Negative charged surface: 112.149  Volume: 109.25
  Hydrophobic surface: 214.952  Hydrophilic surface: 92.875
 
 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.