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PUBCHEM-ZINC00901034

 MMsINC code: MMs02742252
Type: Neutral
Formula: C5H12O4
SMILES:   OC(C(CO)CO)CO
InChI:   InChI=1/C5H12O4/c6-1-4(2-7)5(9)3-8/h4-9H,1-3H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.147 g/mol  logS: 1.14329  SlogP: -2.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207159  Sterimol/B1: 2.9276  Sterimol/B2: 3.07645  Sterimol/B3: 3.27018
  Sterimol/B4: 5.3168  Sterimol/L: 9.42254 
 
 Surface and Volume Properties
  Accessible surface: 315.533  Positive charged surface: 246.014  Negative charged surface: 69.5198  Volume: 126.25
  Hydrophobic surface: 128.865  Hydrophilic surface: 186.668
 
 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: no related molecules available.