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NCID-ZINC01569190

 MMsINC code: MMs02229861
Type: Neutral
Formula: C9H5Br5O
SMILES:   BrC(Br)(C(=O)C(Br)(Br)Br)c1ccccc1
InChI:   InChI=1/C9H5Br5O/c10-8(11,7(15)9(12,13)14)6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.658 g/mol  logS: -7.32532  SlogP: 5.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244123  Sterimol/B1: 3.84869  Sterimol/B2: 4.20488  Sterimol/B3: 4.89727
  Sterimol/B4: 5.28824  Sterimol/L: 10.9705 
 
 Surface and Volume Properties
  Accessible surface: 440.327  Positive charged surface: 78.1925  Negative charged surface: 362.135  Volume: 267.75
  Hydrophobic surface: 134.264  Hydrophilic surface: 306.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.