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PUBCHEM-ZINC00901232

 MMsINC code: MMs02742261
Type: Neutral
Formula: C4H8O4
SMILES:   OC(C(=O)CO)CO
InChI:   InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.68573  SlogP: -2.099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125818  Sterimol/B1: 2.41023  Sterimol/B2: 2.47968  Sterimol/B3: 3.33728
  Sterimol/B4: 4.04183  Sterimol/L: 9.60199 
 
 Surface and Volume Properties
  Accessible surface: 284.035  Positive charged surface: 194.878  Negative charged surface: 89.1576  Volume: 106.125
  Hydrophobic surface: 95.7993  Hydrophilic surface: 188.2357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.