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CHEMBRIDGE-ZINC04989594

 MMsINC code: MMs00821884
Type: Neutral
Formula: C10H12BrClO2
SMILES:   BrCCOCCOc1cc(Cl)ccc1
InChI:   InChI=1/C10H12BrClO2/c11-4-5-13-6-7-14-10-3-1-2-9(12)8-10/h1-3,8H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.561 g/mol  logS: -3.40572  SlogP: 3.1303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682278  Sterimol/B1: 2.41214  Sterimol/B2: 3.07466  Sterimol/B3: 4.93594
  Sterimol/B4: 5.67401  Sterimol/L: 13.8509 
 
 Surface and Volume Properties
  Accessible surface: 475.135  Positive charged surface: 240.382  Negative charged surface: 234.753  Volume: 221.875
  Hydrophobic surface: 377.293  Hydrophilic surface: 97.842
 
 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.