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ACROSORGANICS-ZINC01694635

 MMsINC code: MMs00011256
Type: Neutral
Formula: C9H9BrCl2O
SMILES:   BrCCCOc1ccc(Cl)cc1Cl
InChI:   InChI=1/C9H9BrCl2O/c10-4-1-5-13-9-3-2-7(11)6-8(9)12/h2-3,6H,1,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.98 g/mol  logS: -4.19914  SlogP: 4.1572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245922  Sterimol/B1: 2.37452  Sterimol/B2: 2.37688  Sterimol/B3: 2.54531
  Sterimol/B4: 6.4697  Sterimol/L: 15.0076 
 
 Surface and Volume Properties
  Accessible surface: 445.348  Positive charged surface: 162.98  Negative charged surface: 282.368  Volume: 210.625
  Hydrophobic surface: 347.681  Hydrophilic surface: 97.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.