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ASINEX-ZINC02967360

 MMsINC code: MMs00282399
Type: Neutral
Formula: C13H15BrN2O3
SMILES:   Brc1cc(NC(=O)C(=O)NCC2OCCC2)ccc1
InChI:   InChI=1/C13H15BrN2O3/c14-9-3-1-4-10(7-9)16-13(18)12(17)15-8-11-5-2-6-19-11/h1,3-4,7,11H,2,5-6,8H2,(H,15,17)(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.178 g/mol  logS: -3.54495  SlogP: 1.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391958  Sterimol/B1: 2.80754  Sterimol/B2: 3.36286  Sterimol/B3: 4.04368
  Sterimol/B4: 5.83973  Sterimol/L: 16.7936 
 
 Surface and Volume Properties
  Accessible surface: 532.262  Positive charged surface: 306.766  Negative charged surface: 225.495  Volume: 267.875
  Hydrophobic surface: 427.215  Hydrophilic surface: 105.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.