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PUBCHEM-ZINC02032608

 MMsINC code: MMs02859501
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(O)(C(=O)C)C)C
InChI:   InChI=1/C5H10O3/c1-4(6)5(2,7)8-3/h7H,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.25252  SlogP: -0.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172421  Sterimol/B1: 2.9374  Sterimol/B2: 3.13644  Sterimol/B3: 3.28225
  Sterimol/B4: 3.51233  Sterimol/L: 9.48765 
 
 Surface and Volume Properties
  Accessible surface: 293.92  Positive charged surface: 198.374  Negative charged surface: 95.5462  Volume: 116.875
  Hydrophobic surface: 192.133  Hydrophilic surface: 101.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.