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NCID-ZINC01702357

 MMsINC code: MMs02331702
Type: Neutral
Formula: C8H3Br4NO3
SMILES:   Brc1c(C(=O)N)c(C(O)=O)c(Br)c(Br)c1Br
InChI:   InChI=1/C8H3Br4NO3/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H2,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=38.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.732 g/mol  logS: -5.96796  SlogP: 3.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117424  Sterimol/B1: 3.0135  Sterimol/B2: 3.11361  Sterimol/B3: 4.8561
  Sterimol/B4: 5.90042  Sterimol/L: 10.7156 
 
 Surface and Volume Properties
  Accessible surface: 452.953  Positive charged surface: 108.279  Negative charged surface: 344.675  Volume: 247.625
  Hydrophobic surface: 292.875  Hydrophilic surface: 160.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02331703
NCID-ZINC01702357