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PUBCHEM-ZINC04825909

 MMsINC code: MMs03176043
Type: Neutral
Formula: C6H10O3
SMILES:   O1CCCC1C(OC)=O
InChI:   InChI=1/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.69373  SlogP: 0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109537  Sterimol/B1: 2.93972  Sterimol/B2: 2.96559  Sterimol/B3: 3.26811
  Sterimol/B4: 3.30439  Sterimol/L: 10.1294 
 
 Surface and Volume Properties
  Accessible surface: 317.295  Positive charged surface: 253.08  Negative charged surface: 64.2156  Volume: 126.875
  Hydrophobic surface: 260.522  Hydrophilic surface: 56.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.