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IBS-ZINC04834761

 MMsINC code: MMs01899811
Type: Ionized
Formula: C11H4BrNO4-2
SMILES:   Brc1cc2c(nc(cc2C(=O)[O-])C(=O)[O-])cc1
InChI:   InChI=1/C11H6BrNO4/c12-5-1-2-8-6(3-5)7(10(14)15)4-9(13-8)11(16)17/h1-4H,(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=76.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.06 g/mol  logS: -3.67643  SlogP: -0.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00986448  Sterimol/B1: 2.53613  Sterimol/B2: 2.63609  Sterimol/B3: 3.04891
  Sterimol/B4: 6.57067  Sterimol/L: 13.1136 
 
 Surface and Volume Properties
  Accessible surface: 421.53  Positive charged surface: 116.954  Negative charged surface: 298.749  Volume: 208
  Hydrophobic surface: 228.808  Hydrophilic surface: 192.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01899810
IBS-ZINC04834761