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PUBCHEM-ZINC05133426

 MMsINC code: MMs03208346
Type: Neutral
Formula: C5H6O3
SMILES:   O1C(CCC1=O)C=O
InChI:   InChI=1/C5H6O3/c6-3-4-1-2-5(7)8-4/h3-4H,1-2H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.1 g/mol  logS: -0.26379  SlogP: -0.1091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189828  Sterimol/B1: 2.19071  Sterimol/B2: 2.84533  Sterimol/B3: 2.96881
  Sterimol/B4: 4.54446  Sterimol/L: 8.2929 
 
 Surface and Volume Properties
  Accessible surface: 267.336  Positive charged surface: 164.397  Negative charged surface: 102.939  Volume: 101.75
  Hydrophobic surface: 134.335  Hydrophilic surface: 133.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.