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CHEMBRIDGE-ZINC01220372

 MMsINC code: MMs00690194
Type: Ionized
Formula: C19H13FNO5-
SMILES:   Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H14FNO5/c1-10(22)15-16(11-2-6-13(20)7-3-11)21(18(24)17(15)23)14-8-4-12(5-9-14)19(25)26/h2-9,16,22H,1H3,(H,25,26)/p-1/b15-10+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.313 g/mol  logS: -4.45075  SlogP: 1.7737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164881  Sterimol/B1: 2.85033  Sterimol/B2: 3.30655  Sterimol/B3: 5.13052
  Sterimol/B4: 8.01563  Sterimol/L: 15.2798 
 
 Surface and Volume Properties
  Accessible surface: 549.642  Positive charged surface: 240.939  Negative charged surface: 308.702  Volume: 308.75
  Hydrophobic surface: 361.586  Hydrophilic surface: 188.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00690187
CHEMBRIDGE-ZINC01220372