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NCID-ZINC01685924

 MMsINC code: MMs02319010
Type: Neutral
Formula: C8H8BrNO3
SMILES:   BrC(CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8BrNO3/c9-8(5-11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.06 g/mol  logS: -3.03966  SlogP: 2.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138709  Sterimol/B1: 2.46362  Sterimol/B2: 4.06908  Sterimol/B3: 4.20388
  Sterimol/B4: 4.97045  Sterimol/L: 11.472 
 
 Surface and Volume Properties
  Accessible surface: 384.889  Positive charged surface: 157.808  Negative charged surface: 227.082  Volume: 178.625
  Hydrophobic surface: 173.533  Hydrophilic surface: 211.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.