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PUBCHEM-ZINC03676935

 MMsINC code: MMs03039066
Type: Ionized
Formula: C8H6Br2NO2-
SMILES:   Brc1ccc(Br)cc1C(N)C(=O)[O-]
InChI:   InChI=1/C8H7Br2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.949 g/mol  logS: -3.48687  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136859  Sterimol/B1: 3.28948  Sterimol/B2: 4.01886  Sterimol/B3: 4.99682
  Sterimol/B4: 5.57044  Sterimol/L: 10.4013 
 
 Surface and Volume Properties
  Accessible surface: 396.754  Positive charged surface: 107.104  Negative charged surface: 289.65  Volume: 197.625
  Hydrophobic surface: 267.216  Hydrophilic surface: 129.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03039065
PUBCHEM-ZINC03676935