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PUBCHEM-ZINC05835434

 MMsINC code: MMs03407753
Type: Neutral
Formula: C6H8O3
SMILES:   OC1C(O)C=CCC1=O
InChI:   InChI=1/C6H8O3/c7-4-2-1-3-5(8)6(4)9/h1-2,4,6-7,9H,3H2/t4-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.05339  SlogP: -0.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381519  Sterimol/B1: 2.49547  Sterimol/B2: 2.89757  Sterimol/B3: 3.78471
  Sterimol/B4: 5.12535  Sterimol/L: 7.76792 
 
 Surface and Volume Properties
  Accessible surface: 290.43  Positive charged surface: 193.278  Negative charged surface: 97.152  Volume: 116.25
  Hydrophobic surface: 125.588  Hydrophilic surface: 164.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.