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PUBCHEM-ZINC06491550

 MMsINC code: MMs03765179
Type: Neutral
Formula: C3H8O3
SMILES:   OC(C(O)O)C
InChI:   InChI=1/C3H8O3/c1-2(4)3(5)6/h2-6H,1H3/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.094 g/mol  logS: 0.80914  SlogP: -1.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338277  Sterimol/B1: 2.16677  Sterimol/B2: 2.72456  Sterimol/B3: 3.3161
  Sterimol/B4: 4.09896  Sterimol/L: 7.53673 
 
 Surface and Volume Properties
  Accessible surface: 248.726  Positive charged surface: 173.309  Negative charged surface: 75.4168  Volume: 86
  Hydrophobic surface: 87.085  Hydrophilic surface: 161.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.