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PUBCHEM-ZINC01081387

 MMsINC code: MMs02765953
Type: Neutral
Formula: C7H7ClO4
SMILES:   ClC1=CC=C(C(O)=O)C(O)C1O
InChI:   InChI=1/C7H7ClO4/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.582 g/mol  logS: -1.1822  SlogP: -0.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227025  Sterimol/B1: 2.43181  Sterimol/B2: 3.39215  Sterimol/B3: 3.55401
  Sterimol/B4: 4.81263  Sterimol/L: 10.8932 
 
 Surface and Volume Properties
  Accessible surface: 340.779  Positive charged surface: 167.732  Negative charged surface: 173.047  Volume: 150.75
  Hydrophobic surface: 160.889  Hydrophilic surface: 179.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02765954
PUBCHEM-ZINC01081387