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APOLLO-ZINC02575003

 MMsINC code: MMs00054988
Type: Neutral
Formula: C9H6ClFO2
SMILES:   Clc1cc(ccc1F)\C=C\C(O)=O
InChI:   InChI=1/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

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Potential Energy
Epot(MMFF94)=24.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.596 g/mol  logS: -2.88937  SlogP: 2.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.61403e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 2.52311
  Sterimol/B4: 6.38155  Sterimol/L: 12.4321 
 
 Surface and Volume Properties
  Accessible surface: 368.378  Positive charged surface: 140.931  Negative charged surface: 227.446  Volume: 167.375
  Hydrophobic surface: 266.873  Hydrophilic surface: 101.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00054989
APOLLO-ZINC02575003