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NCID-ZINC01752621

 MMsINC code: MMs02362814
Type: Neutral
Formula: C15H10ClF3N2O3
SMILES:   Clc1ccc(cc1NC(=O)Nc1ccc(cc1)C(O)=O)C(F)(F)F
InChI:   InChI=1/C15H10ClF3N2O3/c16-11-6-3-9(15(17,18)19)7-12(11)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h1-7H,(H,22,23)(H2,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.703 g/mol  logS: -5.01229  SlogP: 5.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191873  Sterimol/B1: 2.27473  Sterimol/B2: 3.18438  Sterimol/B3: 3.41765
  Sterimol/B4: 6.64714  Sterimol/L: 16.4479 
 
 Surface and Volume Properties
  Accessible surface: 550.219  Positive charged surface: 219.151  Negative charged surface: 331.068  Volume: 277.5
  Hydrophobic surface: 296.765  Hydrophilic surface: 253.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02362815
NCID-ZINC01752621