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ACROSORGANICS-ZINC01596395

 MMsINC code: MMs00009734
Type: Neutral
Formula: C5H6O2
SMILES:   O1C(C=CC1=O)C
InChI:   InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.80241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.98058  SlogP: 0.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166342  Sterimol/B1: 2.51566  Sterimol/B2: 3.177  Sterimol/B3: 3.44659
  Sterimol/B4: 3.78709  Sterimol/L: 8.02938 
 
 Surface and Volume Properties
  Accessible surface: 256.276  Positive charged surface: 144.441  Negative charged surface: 111.835  Volume: 95.875
  Hydrophobic surface: 141.428  Hydrophilic surface: 114.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.