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PUBCHEM-ZINC05337045

 MMsINC code: MMs03243791
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(CCC(O)=O)CC
InChI:   InChI=1/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=1.60081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.26482  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104475  Sterimol/B1: 2.0234  Sterimol/B2: 2.72578  Sterimol/B3: 3.08047
  Sterimol/B4: 6.61639  Sterimol/L: 10.6696 
 
 Surface and Volume Properties
  Accessible surface: 352.467  Positive charged surface: 227.923  Negative charged surface: 124.544  Volume: 150.75
  Hydrophobic surface: 148.179  Hydrophilic surface: 204.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03243792
PUBCHEM-ZINC05337045