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PUBCHEM-ZINC05851382

 MMsINC code: MMs03416930
Type: Neutral
Formula: C7H9FO5
SMILES:   FC1=CC(O)(CC(O)C1O)C(O)=O
InChI:   InChI=1/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=37.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.142 g/mol  logS: -0.22443  SlogP: -1.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16619  Sterimol/B1: 2.58045  Sterimol/B2: 3.05629  Sterimol/B3: 3.70221
  Sterimol/B4: 5.43382  Sterimol/L: 10.4063 
 
 Surface and Volume Properties
  Accessible surface: 340.21  Positive charged surface: 203.235  Negative charged surface: 136.975  Volume: 149.875
  Hydrophobic surface: 117.364  Hydrophilic surface: 222.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03416931
PUBCHEM-ZINC05851382