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PUBCHEM-ZINC05975936

 MMsINC code: MMs03471401
Type: Neutral
Formula: C5H10O3
SMILES:   O1CC(O)CC1CO
InChI:   InChI=1/C5H10O3/c6-2-5-1-4(7)3-8-5/h4-7H,1-3H2/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.32129  SlogP: -0.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149016  Sterimol/B1: 2.32832  Sterimol/B2: 2.48027  Sterimol/B3: 3.09716
  Sterimol/B4: 4.18858  Sterimol/L: 9.78236 
 
 Surface and Volume Properties
  Accessible surface: 293.915  Positive charged surface: 236.894  Negative charged surface: 57.0208  Volume: 112.625
  Hydrophobic surface: 177.524  Hydrophilic surface: 116.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.