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PUBCHEM-ZINC03593481

 MMsINC code: MMs03018196
Type: Neutral
Formula: C4H8O4
SMILES:   OC(CC(O)=O)CO
InChI:   InChI=1/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.93678  SlogP: -1.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12052  Sterimol/B1: 2.50297  Sterimol/B2: 2.57398  Sterimol/B3: 3.10992
  Sterimol/B4: 3.91804  Sterimol/L: 10.3287 
 
 Surface and Volume Properties
  Accessible surface: 284.273  Positive charged surface: 194.069  Negative charged surface: 90.2036  Volume: 105.125
  Hydrophobic surface: 95.4863  Hydrophilic surface: 188.7867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03018197
PUBCHEM-ZINC03593481