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NCID-ZINC01592628

 MMsINC code: MMs02247096
Type: Neutral
Formula: C10H11BrO
SMILES:   Brc1ccccc1CCC(=O)C
InChI:   InChI=1/C10H11BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.101 g/mol  logS: -2.73093  SlogP: 2.97067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866246  Sterimol/B1: 2.29673  Sterimol/B2: 3.78432  Sterimol/B3: 3.87758
  Sterimol/B4: 4.77529  Sterimol/L: 12.4808 
 
 Surface and Volume Properties
  Accessible surface: 390.084  Positive charged surface: 187.003  Negative charged surface: 203.081  Volume: 191
  Hydrophobic surface: 355.334  Hydrophilic surface: 34.75
 
 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.