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ASINEX-ZINC04976727

 MMsINC code: MMs00420335
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-/m0/s1

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Potential Energy
Epot(MMFF94)=6.17725 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: 0.0918304  Sterimol/B1: 2.5476  Sterimol/B2: 2.98638  Sterimol/B3: 3.01146
  Sterimol/B4: 5.48618  Sterimol/L: 14.2878 
 
 Surface and Volume Properties
  Accessible surface: 438.485  Positive charged surface: 193.166  Negative charged surface: 245.318  Volume: 218.875
  Hydrophobic surface: 260.865  Hydrophilic surface: 177.62
 
 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.