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APOLLO-ZINC04277336

 MMsINC code: MMs00057669
Type: Neutral
Formula: C9H5BrO2
SMILES:   Brc1cc2cc(oc2cc1)C=O
InChI:   InChI=1/C9H5BrO2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.041 g/mol  logS: -4.07963  SlogP: 3.0078  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.6819e-07  Sterimol/B1: 2.16464  Sterimol/B2: 2.16736  Sterimol/B3: 3.25573
  Sterimol/B4: 4.65977  Sterimol/L: 12.0694 
 
 Surface and Volume Properties
  Accessible surface: 362.897  Positive charged surface: 149.643  Negative charged surface: 207.442  Volume: 164.875
  Hydrophobic surface: 283.729  Hydrophilic surface: 79.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.