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ACROSORGANICS-ZINC01081386

 MMsINC code: MMs00008565
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)=34.0954 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: 0.13863  Sterimol/B1: 2.42992  Sterimol/B2: 3.12861  Sterimol/B3: 3.21596
  Sterimol/B4: 5.66344  Sterimol/L: 10.9679 
 
 Surface and Volume Properties
  Accessible surface: 342.391  Positive charged surface: 176.951  Negative charged surface: 165.44  Volume: 151
  Hydrophobic surface: 170.376  Hydrophilic surface: 172.015
 
 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


MMs00008566
ACROSORGANICS-ZINC01081386