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PUBCHEM-ZINC06060023

 MMsINC code: MMs03517900
Type: Ionized
Formula: C15H10BrO2-
SMILES:   Brc1ccccc1\C=C(/C(=O)[O-])\c1ccccc1
InChI:   InChI=1/C15H11BrO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/p-1/b13-10+

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Potential Energy
Epot(MMFF94)=61.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.147 g/mol  logS: -4.98843  SlogP: 2.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285946  Sterimol/B1: 2.47093  Sterimol/B2: 4.09742  Sterimol/B3: 4.19988
  Sterimol/B4: 7.93567  Sterimol/L: 10.5579 
 
 Surface and Volume Properties
  Accessible surface: 467.193  Positive charged surface: 201.28  Negative charged surface: 265.913  Volume: 254.625
  Hydrophobic surface: 382.98  Hydrophilic surface: 84.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03517899
PUBCHEM-ZINC06060023