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NCID-ZINC01597047

 MMsINC code: MMs02250982
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-/m1/s1

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Potential Energy
Epot(MMFF94)=5.83428 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: 0.0802743  Sterimol/B1: 2.36052  Sterimol/B2: 2.89218  Sterimol/B3: 3.02101
  Sterimol/B4: 5.6492  Sterimol/L: 11.1843 
 
 Surface and Volume Properties
  Accessible surface: 348.735  Positive charged surface: 228.849  Negative charged surface: 119.886  Volume: 149.25
  Hydrophobic surface: 145.047  Hydrophilic surface: 203.688
 
 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


MMs02250983
NCID-ZINC01597047