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NCID-ZINC01705282

 MMsINC code: MMs02333887
Type: Neutral
Formula: C11H11BrO
SMILES:   Brc1cc2cc(oc2cc1)C(C)C
InChI:   InChI=1/C11H11BrO/c1-7(2)11-6-8-5-9(12)3-4-10(8)13-11/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.112 g/mol  logS: -4.63753  SlogP: 4.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963583  Sterimol/B1: 2.37453  Sterimol/B2: 3.84527  Sterimol/B3: 4.08992
  Sterimol/B4: 4.8747  Sterimol/L: 13.1502 
 
 Surface and Volume Properties
  Accessible surface: 417.255  Positive charged surface: 204.306  Negative charged surface: 207.037  Volume: 199.625
  Hydrophobic surface: 371.877  Hydrophilic surface: 45.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.