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PUBCHEM-ZINC05757877

 MMsINC code: MMs03372816
Type: Neutral
Formula: C5H10O3
SMILES:   OC1C(C)C(O)C1O
InChI:   InChI=1/C5H10O3/c1-2-3(6)5(8)4(2)7/h2-8H,1H3/t2-,3-,4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.4647  SlogP: -1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268575  Sterimol/B1: 2.55394  Sterimol/B2: 3.2805  Sterimol/B3: 3.63047
  Sterimol/B4: 4.32173  Sterimol/L: 8.57759 
 
 Surface and Volume Properties
  Accessible surface: 288.996  Positive charged surface: 150.127  Negative charged surface: 66.4212  Volume: 112.125
  Hydrophobic surface: 125.082  Hydrophilic surface: 163.914
 
 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.