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PUBCHEM-ZINC00621560

 MMsINC code: MMs02714389
Type: Neutral
Formula: C15H12ClFN2O3
SMILES:   Clc1cc(NC(=O)Nc2ccc(cc2)C(OC)=O)ccc1F
InChI:   InChI=1/C15H12ClFN2O3/c1-22-14(20)9-2-4-10(5-3-9)18-15(21)19-11-6-7-13(17)12(16)8-11/h2-8H,1H3,(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.723 g/mol  logS: -4.66305  SlogP: 3.9097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304239  Sterimol/B1: 2.84672  Sterimol/B2: 3.33069  Sterimol/B3: 3.552
  Sterimol/B4: 4.64427  Sterimol/L: 18.9621 
 
 Surface and Volume Properties
  Accessible surface: 543.955  Positive charged surface: 298.552  Negative charged surface: 245.403  Volume: 275.625
  Hydrophobic surface: 443.615  Hydrophilic surface: 100.34
 
 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: no related molecules available.