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PUBCHEM-ZINC05828471

 MMsINC code: MMs03403943
Type: Neutral
Formula: C7H11ClO4
SMILES:   ClC(CCCCC(O)=O)C(O)=O
InChI:   InChI=1/C7H11ClO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=5.43282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.614 g/mol  logS: -0.83473  SlogP: 1.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533268  Sterimol/B1: 2.53746  Sterimol/B2: 3.20961  Sterimol/B3: 3.51624
  Sterimol/B4: 3.82787  Sterimol/L: 13.8226 
 
 Surface and Volume Properties
  Accessible surface: 383.504  Positive charged surface: 210.955  Negative charged surface: 172.549  Volume: 167.25
  Hydrophobic surface: 133.618  Hydrophilic surface: 249.886
 
 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


MMs03403944
PUBCHEM-ZINC05828471