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PUBCHEM-ZINC02910987

 MMsINC code: MMs02958046
Type: Neutral
Formula: C20H19BrN2O5
SMILES:   Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H19BrN2O5/c1-12(20(26)27)22-19(25)17(11-13-7-9-14(28-2)10-8-13)23-18(24)15-5-3-4-6-16(15)21/h3-12H,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b17-11-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.285 g/mol  logS: -5.50667  SlogP: 2.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734511  Sterimol/B1: 3.17831  Sterimol/B2: 3.60051  Sterimol/B3: 4.93973
  Sterimol/B4: 9.3507  Sterimol/L: 17.5568 
 
 Surface and Volume Properties
  Accessible surface: 645.905  Positive charged surface: 349.426  Negative charged surface: 296.479  Volume: 369.75
  Hydrophobic surface: 483.702  Hydrophilic surface: 162.203
 
 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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Ions/Tautomers related molecules


MMs02958047
PUBCHEM-ZINC02910987