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NCID-ZINC01592100

 MMsINC code: MMs02246667
Type: Neutral
Formula: C4H8Br3O4P
SMILES:   BrC(Br)(Br)C(P(OC)(OC)=O)O
InChI:   InChI=1/C4H8Br3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.79 g/mol  logS: -2.68208  SlogP: 1.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198602  Sterimol/B1: 2.31656  Sterimol/B2: 3.363  Sterimol/B3: 4.50424
  Sterimol/B4: 5.61378  Sterimol/L: 11.1261 
 
 Surface and Volume Properties
  Accessible surface: 407.376  Positive charged surface: 177.158  Negative charged surface: 230.218  Volume: 211.375
  Hydrophobic surface: 159.514  Hydrophilic surface: 247.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.