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MAYBRIDGE-ZINC01041604

 MMsINC code: MMs02154264
Type: Neutral
Formula: C11H7Br2NO3
SMILES:   Brc1cc(Br)cc(CC2=NC(OC2=O)=C)c1O
InChI:   InChI=1/C11H7Br2NO3/c1-5-14-9(11(16)17-5)3-6-2-7(12)4-8(13)10(6)15/h2,4,15H,1,3H2

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Potential Energy
Epot(MMFF94)=43.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.989 g/mol  logS: -5.15982  SlogP: 2.92867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263234  Sterimol/B1: 2.27185  Sterimol/B2: 4.69893  Sterimol/B3: 5.27593
  Sterimol/B4: 6.30603  Sterimol/L: 11.4457 
 
 Surface and Volume Properties
  Accessible surface: 478.924  Positive charged surface: 170.696  Negative charged surface: 308.228  Volume: 239.875
  Hydrophobic surface: 314.881  Hydrophilic surface: 164.043
 
 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


MMs02154265
MAYBRIDGE-ZINC01041604