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APOLLO-ZINC02574999

 MMsINC code: MMs00054985
Type: Ionized
Formula: C9H4ClF2O2-
SMILES:   Clc1ccc(F)c(\C=C\C(=O)[O-])c1F
InChI:   InChI=1/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/p-1/b4-1+

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Potential Energy
Epot(MMFF94)=26.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.578 g/mol  logS: -3.4448  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165397  Sterimol/B1: 2.1923  Sterimol/B2: 2.50594  Sterimol/B3: 2.50632
  Sterimol/B4: 5.70462  Sterimol/L: 11.9587 
 
 Surface and Volume Properties
  Accessible surface: 370.448  Positive charged surface: 120.514  Negative charged surface: 249.934  Volume: 165.25
  Hydrophobic surface: 258.305  Hydrophilic surface: 112.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00054984
APOLLO-ZINC02574999