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PUBCHEM-ZINC03101836

 MMsINC code: MMs02993903
Type: Neutral
Formula: C11H11BrO
SMILES:   Brc1ccc(cc1)C#CC(O)(C)C
InChI:   InChI=1/C11H11BrO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,1-2H3

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Potential Energy
Epot(MMFF94)=23.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.112 g/mol  logS: -3.82895  SlogP: 2.57151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496495  Sterimol/B1: 2.32317  Sterimol/B2: 3.1776  Sterimol/B3: 3.43507
  Sterimol/B4: 4.94707  Sterimol/L: 14.0152 
 
 Surface and Volume Properties
  Accessible surface: 440.834  Positive charged surface: 208.065  Negative charged surface: 232.769  Volume: 204.25
  Hydrophobic surface: 354.491  Hydrophilic surface: 86.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.