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ASINEX-ZINC04269843

 MMsINC code: MMs00322299
Type: Ionized
Formula: C19H14F3N2O5-
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H15F3N2O5/c20-19(21,22)18(29)13(15(25)11-4-2-1-3-5-11)14(23-17(28)24-18)10-6-8-12(9-7-10)16(26)27/h1-9,13-14,29H,(H,26,27)(H2,23,24,28)/p-1/t13-,14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.324 g/mol  logS: -4.54306  SlogP: 1.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227228  Sterimol/B1: 2.28613  Sterimol/B2: 3.77126  Sterimol/B3: 4.11769
  Sterimol/B4: 8.40012  Sterimol/L: 13.7056 
 
 Surface and Volume Properties
  Accessible surface: 560.42  Positive charged surface: 238.38  Negative charged surface: 322.04  Volume: 327.375
  Hydrophobic surface: 264.895  Hydrophilic surface: 295.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00322298
ASINEX-ZINC04269843