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PUBCHEM-ZINC06091043

 MMsINC code: MMs03537009
Type: Neutral
Formula: C11H11BrN2O5
SMILES:   Br\C=C\C1=CN2C3OC(CO)C(O)C3OC2=NC1=O
InChI:   InChI=1/C11H11BrN2O5/c12-2-1-5-3-14-10-8(7(16)6(4-15)18-10)19-11(14)13-9(5)17/h1-3,6-8,10,15-16H,4H2/b2-1+/t6-,7-,8+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=74.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.122 g/mol  logS: -1.92909  SlogP: -0.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827864  Sterimol/B1: 2.96512  Sterimol/B2: 3.85622  Sterimol/B3: 4.30986
  Sterimol/B4: 4.34489  Sterimol/L: 14.6932 
 
 Surface and Volume Properties
  Accessible surface: 485.723  Positive charged surface: 247.329  Negative charged surface: 238.394  Volume: 241.75
  Hydrophobic surface: 287.22  Hydrophilic surface: 198.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.