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ASINEX-ZINC00846961

 MMsINC code: MMs00190549
Type: Tautomer
Formula: C17H11BrFNO3
SMILES:   Brc1ccc(cc1)C(=O)C=1C(NC(=O)C=1O)c1ccc(F)cc1
InChI:   InChI=1/C17H11BrFNO3/c18-11-5-1-10(2-6-11)15(21)13-14(20-17(23)16(13)22)9-3-7-12(19)8-4-9/h1-8,14,22H,(H,20,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.181 g/mol  logS: -5.35396  SlogP: 3.5496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176445  Sterimol/B1: 2.92324  Sterimol/B2: 3.57743  Sterimol/B3: 4.8827
  Sterimol/B4: 7.43275  Sterimol/L: 14.4831 
 
 Surface and Volume Properties
  Accessible surface: 535.578  Positive charged surface: 219.332  Negative charged surface: 316.246  Volume: 293.25
  Hydrophobic surface: 390.096  Hydrophilic surface: 145.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00190548
ASINEX-ZINC00846961