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CHEMBRIDGE-ZINC02950083

 MMsINC code: MMs00743114
Type: Neutral
Formula: C14H16BrNO4
SMILES:   Brc1cc(NC=C(C(OCC)=O)C(OCC)=O)ccc1
InChI:   InChI=1/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.189 g/mol  logS: -4.02465  SlogP: 2.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129838  Sterimol/B1: 2.51497  Sterimol/B2: 2.52102  Sterimol/B3: 2.56001
  Sterimol/B4: 7.85036  Sterimol/L: 15.5938 
 
 Surface and Volume Properties
  Accessible surface: 565.072  Positive charged surface: 306.589  Negative charged surface: 258.483  Volume: 284.625
  Hydrophobic surface: 450.808  Hydrophilic surface: 114.264
 
 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.