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PUBCHEM-ZINC05161471

 MMsINC code: MMs03216925
Type: Neutral
Formula: C3H6O3
SMILES:   O(C(=O)C)CO
InChI:   InChI=1/C3H6O3/c1-3(5)6-2-4/h4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.078 g/mol  logS: 0.49097  SlogP: -0.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954217  Sterimol/B1: 2.39907  Sterimol/B2: 2.75985  Sterimol/B3: 2.78342
  Sterimol/B4: 2.98823  Sterimol/L: 8.47167 
 
 Surface and Volume Properties
  Accessible surface: 251.001  Positive charged surface: 168.589  Negative charged surface: 82.4118  Volume: 82.625
  Hydrophobic surface: 129.324  Hydrophilic surface: 121.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.