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ACROSORGANICS-ZINC00157218

 MMsINC code: MMs00005609
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1ccc(cc1)CC(=O)C
InChI:   InChI=1/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.84901  SlogP: 2.58057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802328  Sterimol/B1: 2.90603  Sterimol/B2: 3.25086  Sterimol/B3: 3.61844
  Sterimol/B4: 3.6188  Sterimol/L: 12.4521 
 
 Surface and Volume Properties
  Accessible surface: 378.015  Positive charged surface: 175.998  Negative charged surface: 202.017  Volume: 172.875
  Hydrophobic surface: 344.706  Hydrophilic surface: 33.309
 
 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.