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PUBCHEM-ZINC05134653

 MMsINC code: MMs03209642
Type: Neutral
Formula: C7H14O3
SMILES:   O1CCCC1COCCO
InChI:   InChI=1/C7H14O3/c8-3-5-9-6-7-2-1-4-10-7/h7-8H,1-6H2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.22566  SlogP: 0.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891145  Sterimol/B1: 2.64771  Sterimol/B2: 3.22219  Sterimol/B3: 3.363
  Sterimol/B4: 3.50573  Sterimol/L: 11.8684 
 
 Surface and Volume Properties
  Accessible surface: 363.775  Positive charged surface: 309.165  Negative charged surface: 54.6095  Volume: 149.25
  Hydrophobic surface: 294.418  Hydrophilic surface: 69.357
 
 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.