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ASINEX-ZINC00780357

 MMsINC code: MMs00160246
Type: Neutral
Formula: C14H14Br2N2O4
SMILES:   Brc1cc(cc(Br)c1O)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C14H14Br2N2O4/c1-3-22-13(20)10-6(2)17-14(21)18-11(10)7-4-8(15)12(19)9(16)5-7/h4-5,11,19H,3H2,1-2H3,(H2,17,18,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.084 g/mol  logS: -4.6636  SlogP: 3.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193016  Sterimol/B1: 2.65348  Sterimol/B2: 3.24147  Sterimol/B3: 4.90021
  Sterimol/B4: 8.63238  Sterimol/L: 12.2758 
 
 Surface and Volume Properties
  Accessible surface: 532.692  Positive charged surface: 253.181  Negative charged surface: 279.511  Volume: 306.875
  Hydrophobic surface: 366.424  Hydrophilic surface: 166.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.