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APOLLO-ZINC02512525

 MMsINC code: MMs00052495
Type: Ionized
Formula: C9H5ClFO2-
SMILES:   Clc1ccc(cc1F)\C=C\C(=O)[O-]
InChI:   InChI=1/C9H6ClFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.588 g/mol  logS: -3.14982  SlogP: 1.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149901  Sterimol/B1: 2.2268  Sterimol/B2: 2.38901  Sterimol/B3: 2.49472
  Sterimol/B4: 5.29484  Sterimol/L: 12.9944 
 
 Surface and Volume Properties
  Accessible surface: 365.983  Positive charged surface: 122.537  Negative charged surface: 243.446  Volume: 164.125
  Hydrophobic surface: 255.133  Hydrophilic surface: 110.85
 
 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:


MMs00052494
APOLLO-ZINC02512525