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ENAMINE-ZINC03748673

 MMsINC code: MMs01526451
Type: Neutral
Formula: C9H5BrFNO2
SMILES:   Brc1cc(F)c2cc([nH]c2c1)C(O)=O
InChI:   InChI=1/C9H5BrFNO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

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Potential Energy
Epot(MMFF94)=12.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.046 g/mol  logS: -3.18247  SlogP: 2.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37072e-07  Sterimol/B1: 2.16558  Sterimol/B2: 2.16642  Sterimol/B3: 2.56383
  Sterimol/B4: 5.63279  Sterimol/L: 12.7063 
 
 Surface and Volume Properties
  Accessible surface: 384.866  Positive charged surface: 139.137  Negative charged surface: 239.642  Volume: 180.375
  Hydrophobic surface: 256.703  Hydrophilic surface: 128.163
 
 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


MMs01526452
ENAMINE-ZINC03748673