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ACROSORGANICS-ZINC01670360

 MMsINC code: MMs00010499
Type: Neutral
Formula: C10H13BrO2
SMILES:   BrCCCOc1ccc(OC)cc1
InChI:   InChI=1/C10H13BrO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.116 g/mol  logS: -2.78094  SlogP: 2.859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021801  Sterimol/B1: 2.01894  Sterimol/B2: 2.37517  Sterimol/B3: 2.37733
  Sterimol/B4: 5.54138  Sterimol/L: 15.6997 
 
 Surface and Volume Properties
  Accessible surface: 445.854  Positive charged surface: 262.491  Negative charged surface: 183.363  Volume: 202.625
  Hydrophobic surface: 331.567  Hydrophilic surface: 114.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.