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CHEMBLOCK-ZINC00070128

 MMsINC code: MMs00493703
Type: Neutral
Formula: C15H10BrNO3
SMILES:   Brc1cc2c(N=C(OC2=O)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C15H10BrNO3/c1-19-11-4-2-3-9(7-11)14-17-13-6-5-10(16)8-12(13)15(18)20-14/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=67.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.153 g/mol  logS: -5.65593  SlogP: 3.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624686  Sterimol/B1: 2.28435  Sterimol/B2: 2.54873  Sterimol/B3: 3.82306
  Sterimol/B4: 5.31702  Sterimol/L: 17.1361 
 
 Surface and Volume Properties
  Accessible surface: 509.747  Positive charged surface: 251.771  Negative charged surface: 257.977  Volume: 262.25
  Hydrophobic surface: 429.474  Hydrophilic surface: 80.273
 
 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.