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PUBCHEM-ZINC02772295

 MMsINC code: MMs02921679
Type: Neutral
Formula: C10H15Br2NO
SMILES:   BrC1(Br)CC1(C(=O)N1CCCCC1)C
InChI:   InChI=1/C10H15Br2NO/c1-9(7-10(9,11)12)8(14)13-5-3-2-4-6-13/h2-7H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.044 g/mol  logS: -2.96315  SlogP: 3.3149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228335  Sterimol/B1: 2.18751  Sterimol/B2: 3.61264  Sterimol/B3: 4.66202
  Sterimol/B4: 6.10673  Sterimol/L: 10.7272 
 
 Surface and Volume Properties
  Accessible surface: 413.768  Positive charged surface: 209.059  Negative charged surface: 204.709  Volume: 234.75
  Hydrophobic surface: 369.954  Hydrophilic surface: 43.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.