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PUBCHEM-ZINC02037829

 MMsINC code: MMs02862208
Type: Neutral
Formula: C4H10O3
SMILES:   OC(C(O)C)CO
InChI:   InChI=1/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.121 g/mol  logS: 0.68987  SlogP: -1.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154183  Sterimol/B1: 2.73146  Sterimol/B2: 3.04379  Sterimol/B3: 3.13453
  Sterimol/B4: 3.87115  Sterimol/L: 9.40185 
 
 Surface and Volume Properties
  Accessible surface: 280.031  Positive charged surface: 208.962  Negative charged surface: 71.0694  Volume: 103.625
  Hydrophobic surface: 122.897  Hydrophilic surface: 157.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.