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ENAMINE-ZINC03122343

 MMsINC code: MMs01290714
Type: Neutral
Formula: C5H8Br3NO3
SMILES:   BrC(Br)(Br)C(O)NC(OCC)=O
InChI:   InChI=1/C5H8Br3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=2.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.835 g/mol  logS: -3.23784  SlogP: 2.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948883  Sterimol/B1: 3.1513  Sterimol/B2: 3.44469  Sterimol/B3: 3.62976
  Sterimol/B4: 4.2792  Sterimol/L: 13.3523 
 
 Surface and Volume Properties
  Accessible surface: 425.899  Positive charged surface: 150.232  Negative charged surface: 275.667  Volume: 206.625
  Hydrophobic surface: 114.387  Hydrophilic surface: 311.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.