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ASINEX-ZINC02501286

 MMsINC code: MMs00273681
Type: Neutral
Formula: C13H15BrN2O3
SMILES:   Brc1ccc(NC(=O)C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C13H15BrN2O3/c14-9-3-5-10(6-4-9)16-13(18)12(17)15-8-11-2-1-7-19-11/h3-6,11H,1-2,7-8H2,(H,15,17)(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9139 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: 0.0207759  Sterimol/B1: 2.75188  Sterimol/B2: 3.17513  Sterimol/B3: 3.43645
  Sterimol/B4: 4.80861  Sterimol/L: 18.1848 
 
 Surface and Volume Properties
  Accessible surface: 534.893  Positive charged surface: 307.568  Negative charged surface: 227.326  Volume: 264.5
  Hydrophobic surface: 429.662  Hydrophilic surface: 105.231
 
 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.