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ENAMINE-ZINC03519749

 MMsINC code: MMs01488140
Type: Neutral
Formula: C17H13BrN2O4
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)COC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C17H13BrN2O4/c18-13-5-6-15-19-14(7-16(22)20(15)8-13)10-24-17(23)12-3-1-11(9-21)2-4-12/h1-8,21H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.205 g/mol  logS: -4.89281  SlogP: 2.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498457  Sterimol/B1: 3.1787  Sterimol/B2: 3.99935  Sterimol/B3: 4.36344
  Sterimol/B4: 5.3869  Sterimol/L: 18.4567 
 
 Surface and Volume Properties
  Accessible surface: 598.095  Positive charged surface: 292.884  Negative charged surface: 305.21  Volume: 310.75
  Hydrophobic surface: 430.544  Hydrophilic surface: 167.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.