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NCID-ZINC00478150

 MMsINC code: MMs02217146
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)=62.9084 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: 0.0480076  Sterimol/B1: 2.47874  Sterimol/B2: 4.511  Sterimol/B3: 4.67418
  Sterimol/B4: 4.9867  Sterimol/L: 14.4654 
 
 Surface and Volume Properties
  Accessible surface: 475.749  Positive charged surface: 192.746  Negative charged surface: 283.003  Volume: 252.125
  Hydrophobic surface: 408.764  Hydrophilic surface: 66.985
 
 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:


MMs02217145
NCID-ZINC00478150