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ACROSORGANICS-ZINC02040446

 MMsINC code: MMs00012688
Type: Neutral
Formula: C4H8O2
SMILES:   OC(C=C)CO
InChI:   InChI=1/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.31831  SlogP: -0.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188185  Sterimol/B1: 2.37052  Sterimol/B2: 2.76897  Sterimol/B3: 2.79529
  Sterimol/B4: 3.89351  Sterimol/L: 9.09144 
 
 Surface and Volume Properties
  Accessible surface: 263.49  Positive charged surface: 173.864  Negative charged surface: 89.6255  Volume: 92.625
  Hydrophobic surface: 114.476  Hydrophilic surface: 149.014
 
 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.