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ENAMINE-ZINC03338743

 MMsINC code: MMs01381611
Type: Neutral
Formula: C11H7Br2NO3
SMILES:   Brc1cc(Br)cc(\C=C(\C#N)/C(OC)=O)c1O
InChI:   InChI=1/C11H7Br2NO3/c1-17-11(16)7(5-14)2-6-3-8(12)4-9(13)10(6)15/h2-4,15H,1H3/b7-2+

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Potential Energy
Epot(MMFF94)=56.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.989 g/mol  logS: -4.47822  SlogP: 2.99718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247232  Sterimol/B1: 2.86284  Sterimol/B2: 3.08532  Sterimol/B3: 4.39545
  Sterimol/B4: 5.43247  Sterimol/L: 14.2694 
 
 Surface and Volume Properties
  Accessible surface: 490.044  Positive charged surface: 200.784  Negative charged surface: 289.26  Volume: 245.625
  Hydrophobic surface: 355.783  Hydrophilic surface: 134.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.