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PUBCHEM-ZINC03705285

 MMsINC code: MMs03051099
Type: Neutral
Formula: C11H13Br2NO
SMILES:   Brc1cc(Br)cc(C2NCC(C2)C)c1O
InChI:   InChI=1/C11H13Br2NO/c1-6-2-10(14-5-6)8-3-7(12)4-9(13)11(8)15/h3-4,6,10,14-15H,2,5H2,1H3/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.039 g/mol  logS: -3.69836  SlogP: 3.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123482  Sterimol/B1: 2.36946  Sterimol/B2: 3.96585  Sterimol/B3: 4.27674
  Sterimol/B4: 5.83145  Sterimol/L: 12.547 
 
 Surface and Volume Properties
  Accessible surface: 465.146  Positive charged surface: 224.247  Negative charged surface: 240.899  Volume: 240.875
  Hydrophobic surface: 389.962  Hydrophilic surface: 75.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03051100
PUBCHEM-ZINC03705285