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PUBCHEM-ZINC05158320

 MMsINC code: MMs03214590
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(C)=C)CO
InChI:   InChI=1/C5H10O2/c1-4(2)5(7)3-6/h5-7H,1,3H2,2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.30136  SlogP: -0.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23561  Sterimol/B1: 2.1004  Sterimol/B2: 2.57007  Sterimol/B3: 3.81328
  Sterimol/B4: 4.88204  Sterimol/L: 8.99838 
 
 Surface and Volume Properties
  Accessible surface: 285.388  Positive charged surface: 186.341  Negative charged surface: 99.0469  Volume: 110.625
  Hydrophobic surface: 152.465  Hydrophilic surface: 132.923
 
 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.