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CHEMBRIDGE-ZINC02983633

 MMsINC code: MMs00745167
Type: Neutral
Formula: C16H16BrClO3
SMILES:   Brc1cc(Cl)c(OCCCOc2ccccc2OC)cc1
InChI:   InChI=1/C16H16BrClO3/c1-19-15-5-2-3-6-16(15)21-10-4-9-20-14-8-7-12(17)11-13(14)18/h2-3,5-8,11H,4,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.658 g/mol  logS: -5.35681  SlogP: 4.959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815093  Sterimol/B1: 2.37787  Sterimol/B2: 2.37843  Sterimol/B3: 2.94458
  Sterimol/B4: 7.22899  Sterimol/L: 18.5569 
 
 Surface and Volume Properties
  Accessible surface: 604.632  Positive charged surface: 315.678  Negative charged surface: 288.954  Volume: 305.75
  Hydrophobic surface: 588.436  Hydrophilic surface: 16.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.