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NCID-ZINC01672800

 MMsINC code: MMs02308889
Type: Neutral
Formula: C10H10Br2O
SMILES:   BrC(C(Br)C(=O)C)c1ccccc1
InChI:   InChI=1/C10H10Br2O/c1-7(13)9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.997 g/mol  logS: -3.88421  SlogP: 3.9905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070876  Sterimol/B1: 3.43512  Sterimol/B2: 3.68199  Sterimol/B3: 3.95129
  Sterimol/B4: 4.10682  Sterimol/L: 12.1262 
 
 Surface and Volume Properties
  Accessible surface: 401.161  Positive charged surface: 157.093  Negative charged surface: 244.068  Volume: 212.75
  Hydrophobic surface: 240.613  Hydrophilic surface: 160.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.