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ASINEX-ZINC00287404

 MMsINC code: MMs00109370
Type: Neutral
Formula: C10H11BrClNO2
SMILES:   BrCCN1C(=O)C2C(CC=C(Cl)C2)C1=O
InChI:   InChI=1/C10H11BrClNO2/c11-3-4-13-9(14)7-2-1-6(12)5-8(7)10(13)15/h1,7-8H,2-5H2/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=6.19815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.56 g/mol  logS: -2.04909  SlogP: 2.0079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907209  Sterimol/B1: 2.39262  Sterimol/B2: 2.77468  Sterimol/B3: 3.19308
  Sterimol/B4: 5.64439  Sterimol/L: 14.4039 
 
 Surface and Volume Properties
  Accessible surface: 438.861  Positive charged surface: 192.207  Negative charged surface: 246.654  Volume: 218.125
  Hydrophobic surface: 259.637  Hydrophilic surface: 179.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.