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KEYORGANICS-ZINC00168590

 MMsINC code: MMs02092994
Type: Neutral
Formula: C13H10BrNO4
SMILES:   Brc1ccc(cc1)C(=O)c1conc1C(OCC)=O
InChI:   InChI=1/C13H10BrNO4/c1-2-18-13(17)11-10(7-19-15-11)12(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=84.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.13 g/mol  logS: -4.05629  SlogP: 2.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162552  Sterimol/B1: 2.53068  Sterimol/B2: 2.73239  Sterimol/B3: 3.77805
  Sterimol/B4: 4.74491  Sterimol/L: 17.4613 
 
 Surface and Volume Properties
  Accessible surface: 497.501  Positive charged surface: 214.469  Negative charged surface: 283.032  Volume: 250.5
  Hydrophobic surface: 378.709  Hydrophilic surface: 118.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.