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AURORAFEINCHEMIE-ZINC05354102

 MMsINC code: MMs00474910
Type: Ionized
Formula: C13H16BrN2O3-
SMILES:   Brc1cc(NC(=O)NC(CC(C)C)C(=O)[O-])ccc1
InChI:   InChI=1/C13H17BrN2O3/c1-8(2)6-11(12(17)18)16-13(19)15-10-5-3-4-9(14)7-10/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.186 g/mol  logS: -4.33429  SlogP: 1.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978562  Sterimol/B1: 2.39948  Sterimol/B2: 2.56169  Sterimol/B3: 4.88719
  Sterimol/B4: 7.14231  Sterimol/L: 14.6907 
 
 Surface and Volume Properties
  Accessible surface: 531.853  Positive charged surface: 260.25  Negative charged surface: 271.603  Volume: 273.25
  Hydrophobic surface: 366.618  Hydrophilic surface: 165.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00474909
AURORAFEINCHEMIE-ZINC05354102