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CHEMBRIDGE-ZINC04870812

 MMsINC code: MMs00807804
Type: Tautomer
Formula: C19H14ClNO5
SMILES:   Clc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H14ClNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,22H,1H3,(H,25,26)/b15-10-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.776 g/mol  logS: -4.62961  SlogP: 3.6227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134386  Sterimol/B1: 2.53421  Sterimol/B2: 4.81106  Sterimol/B3: 5.69679
  Sterimol/B4: 7.29988  Sterimol/L: 14.9699 
 
 Surface and Volume Properties
  Accessible surface: 566.515  Positive charged surface: 262.647  Negative charged surface: 303.868  Volume: 317.875
  Hydrophobic surface: 352.403  Hydrophilic surface: 214.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00807801
CHEMBRIDGE-ZINC04870812