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CHEMBLOCK-ZINC00055238

 MMsINC code: MMs00490877
Type: Neutral
Formula: C14H8BrNO3
SMILES:   Brc1cc(N2C(=O)c3c(cccc3)C2=O)c(O)cc1
InChI:   InChI=1/C14H8BrNO3/c15-8-5-6-12(17)11(7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7,17H

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Potential Energy
Epot(MMFF94)=74.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.126 g/mol  logS: -4.48703  SlogP: 2.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116782  Sterimol/B1: 3.24182  Sterimol/B2: 3.60077  Sterimol/B3: 4.14025
  Sterimol/B4: 4.88715  Sterimol/L: 13.7472 
 
 Surface and Volume Properties
  Accessible surface: 477.541  Positive charged surface: 191.192  Negative charged surface: 286.349  Volume: 240.625
  Hydrophobic surface: 365.602  Hydrophilic surface: 111.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.