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ALFAAESAR-ZINC00895101

 MMsINC code: MMs00021109
Type: Neutral
Formula: C3H6O3
SMILES:   OCC(=O)CO
InChI:   InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.078 g/mol  logS: 0.48319  SlogP: -1.4599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727219  Sterimol/B1: 2.11254  Sterimol/B2: 2.37478  Sterimol/B3: 2.37533
  Sterimol/B4: 3.70724  Sterimol/L: 9.14233 
 
 Surface and Volume Properties
  Accessible surface: 246.289  Positive charged surface: 176.391  Negative charged surface: 69.898  Volume: 80.375
  Hydrophobic surface: 99.7328  Hydrophilic surface: 146.5562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.