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ACROSORGANICS-ZINC01081386

 MMsINC code: MMs00008566
Type: Ionized
Formula: C7H6ClO4-
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)/p-1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=17.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.574 g/mol  logS: -1.44265  SlogP: -1.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11959  Sterimol/B1: 2.98973  Sterimol/B2: 3.04154  Sterimol/B3: 3.08915
  Sterimol/B4: 4.69846  Sterimol/L: 10.4846 
 
 Surface and Volume Properties
  Accessible surface: 328.68  Positive charged surface: 131.759  Negative charged surface: 196.922  Volume: 148.125
  Hydrophobic surface: 167.003  Hydrophilic surface: 161.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00008565
ACROSORGANICS-ZINC01081386