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ACROSORGANICS-ZINC02558002

 MMsINC code: MMs00014250
Type: Neutral
Formula: C5H6O3
SMILES:   O1C(C=CC1=O)CO
InChI:   InChI=1/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.1 g/mol  logS: -0.45083  SlogP: -0.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125234  Sterimol/B1: 2.5584  Sterimol/B2: 2.9385  Sterimol/B3: 2.97716
  Sterimol/B4: 4.76324  Sterimol/L: 8.91142 
 
 Surface and Volume Properties
  Accessible surface: 275.862  Positive charged surface: 164.894  Negative charged surface: 110.969  Volume: 102.375
  Hydrophobic surface: 130.137  Hydrophilic surface: 145.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.