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APOLLO-ZINC04293885

 MMsINC code: MMs00058959
Type: Neutral
Formula: C11H7BrO2
SMILES:   Brc1ccc(cc1)C=1C(=O)C=CC=1O
InChI:   InChI=1/C11H7BrO2/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.079 g/mol  logS: -3.62433  SlogP: 2.8571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100785  Sterimol/B1: 2.19675  Sterimol/B2: 2.93682  Sterimol/B3: 3.66552
  Sterimol/B4: 4.77093  Sterimol/L: 12.9205 
 
 Surface and Volume Properties
  Accessible surface: 404.649  Positive charged surface: 165.26  Negative charged surface: 239.389  Volume: 193.625
  Hydrophobic surface: 317.182  Hydrophilic surface: 87.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.