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PUBCHEM-ZINC04690920

 MMsINC code: MMs03157628
Type: Neutral
Formula: C12H14BrNO3
SMILES:   Brc1ccc(cc1)CC(=O)NCC(OCC)=O
InChI:   InChI=1/C12H14BrNO3/c1-2-17-12(16)8-14-11(15)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=44.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.152 g/mol  logS: -3.41825  SlogP: 1.67087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479858  Sterimol/B1: 3.00223  Sterimol/B2: 3.61702  Sterimol/B3: 3.63127
  Sterimol/B4: 4.08613  Sterimol/L: 18.4208 
 
 Surface and Volume Properties
  Accessible surface: 514.947  Positive charged surface: 290.183  Negative charged surface: 224.764  Volume: 248
  Hydrophobic surface: 401.399  Hydrophilic surface: 113.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.