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PUBCHEM-ZINC03135736

 MMsINC code: MMs02999807
Type: Ionized
Formula: C11H9BrNO3-
SMILES:   Brc1ccc(NC(=O)C2CC2C(=O)[O-])cc1
InChI:   InChI=1/C11H10BrNO3/c12-6-1-3-7(4-2-6)13-10(14)8-5-9(8)11(15)16/h1-4,8-9H,5H2,(H,13,14)(H,15,16)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.101 g/mol  logS: -2.79722  SlogP: 0.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345639  Sterimol/B1: 2.62923  Sterimol/B2: 2.97382  Sterimol/B3: 3.1615
  Sterimol/B4: 4.87275  Sterimol/L: 15.8581 
 
 Surface and Volume Properties
  Accessible surface: 456.229  Positive charged surface: 184.445  Negative charged surface: 271.784  Volume: 219
  Hydrophobic surface: 302.98  Hydrophilic surface: 153.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02999806
PUBCHEM-ZINC03135736