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ACROSORGANICS-ZINC00159090

 MMsINC code: MMs00005861
Type: Neutral
Formula: C9H7BrO
SMILES:   BrC1Cc2c(cccc2)C1=O
InChI:   InChI=1/C9H7BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -2.96719  SlogP: 2.60877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062288  Sterimol/B1: 2.59582  Sterimol/B2: 3.21302  Sterimol/B3: 3.53954
  Sterimol/B4: 4.95739  Sterimol/L: 10.5401 
 
 Surface and Volume Properties
  Accessible surface: 352.004  Positive charged surface: 146.694  Negative charged surface: 205.31  Volume: 163
  Hydrophobic surface: 223.95  Hydrophilic surface: 128.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.