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ENAMINE-ZINC04219119

 MMsINC code: MMs01536219
Type: Neutral
Formula: C9H5Br2NO2
SMILES:   Brc1cc2c([nH]cc2C(O)=O)cc1Br
InChI:   InChI=1/C9H5Br2NO2/c10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11/h1-3,12H,(H,13,14)

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Potential Energy
Epot(MMFF94)=25.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.952 g/mol  logS: -3.82496  SlogP: 3.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.10875e-07  Sterimol/B1: 2.16596  Sterimol/B2: 2.16642  Sterimol/B3: 3.68066
  Sterimol/B4: 5.65196  Sterimol/L: 12.6303 
 
 Surface and Volume Properties
  Accessible surface: 407.247  Positive charged surface: 132.893  Negative charged surface: 268.267  Volume: 200.375
  Hydrophobic surface: 262.557  Hydrophilic surface: 144.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01536220
ENAMINE-ZINC04219119