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PUBCHEM-ZINC06582567

 MMsINC code: MMs03808310
Type: Neutral
Formula: C11H7Br2NO2
SMILES:   BrC(Br)C(=O)c1onc(c1)-c1ccccc1
InChI:   InChI=1/C11H7Br2NO2/c12-11(13)10(15)9-6-8(14-16-9)7-4-2-1-3-5-7/h1-6,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.99 g/mol  logS: -4.95203  SlogP: 4.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101198  Sterimol/B1: 2.68886  Sterimol/B2: 2.91657  Sterimol/B3: 3.58896
  Sterimol/B4: 4.26638  Sterimol/L: 15.1671 
 
 Surface and Volume Properties
  Accessible surface: 464.802  Positive charged surface: 153.642  Negative charged surface: 311.16  Volume: 231.125
  Hydrophobic surface: 246.144  Hydrophilic surface: 218.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.