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PUBCHEM-ZINC06469283

 MMsINC code: MMs03750824
Type: Neutral
Formula: C8H14O4
SMILES:   O1C(C)C(OC(=O)C)CCC1O
InChI:   InChI=1/C8H14O4/c1-5-7(12-6(2)9)3-4-8(10)11-5/h5,7-8,10H,3-4H2,1-2H3/t5-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.70649  SlogP: 0.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134222  Sterimol/B1: 2.32194  Sterimol/B2: 2.69344  Sterimol/B3: 3.48307
  Sterimol/B4: 6.2712  Sterimol/L: 11.1997 
 
 Surface and Volume Properties
  Accessible surface: 373.622  Positive charged surface: 260.442  Negative charged surface: 113.18  Volume: 166.25
  Hydrophobic surface: 259.331  Hydrophilic surface: 114.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.