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PUBCHEM-ZINC06032412

 MMsINC code: MMs03505131
Type: Neutral
Formula: C5H8O2
SMILES:   OC(C#CCO)C
InChI:   InChI=1/C5H8O2/c1-5(7)3-2-4-6/h5-7H,4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.44091  SlogP: -0.637092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618365  Sterimol/B1: 2.30273  Sterimol/B2: 2.58949  Sterimol/B3: 2.88051
  Sterimol/B4: 4.10501  Sterimol/L: 10.3833 
 
 Surface and Volume Properties
  Accessible surface: 299.655  Positive charged surface: 200.388  Negative charged surface: 99.2673  Volume: 106.75
  Hydrophobic surface: 121.342  Hydrophilic surface: 178.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.