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CHEMSTAR-ZINC04173748

 MMsINC code: MMs01109846
Type: Ionized
Formula: C23H18Br2NO4-
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C(C(C)C)C(=O)[O-])
C3=O
InChI:   InChI=1/C23H19Br2NO4/c1-11(2)18(21(29)30)26-19(27)16-17(20(26)28)23(25)13-8-4-3-7-12(13)22(16,24)14-9-5-6-10-15(14)23/h3-11,16-18H,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=140.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.208 g/mol  logS: -6.66093  SlogP: 3.2893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171221  Sterimol/B1: 4.98613  Sterimol/B2: 5.30243  Sterimol/B3: 5.54829
  Sterimol/B4: 6.0389  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 634.42  Positive charged surface: 262.455  Negative charged surface: 371.965  Volume: 406.625
  Hydrophobic surface: 374.892  Hydrophilic surface: 259.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01109845
CHEMSTAR-ZINC04173748