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ACROSORGANICS-ZINC04291180

 MMsINC code: MMs00018194
Type: Neutral
Formula: C9H10BrClO
SMILES:   BrCCCOc1cc(Cl)ccc1
InChI:   InChI=1/C9H10BrClO/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7H,2,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.535 g/mol  logS: -3.46485  SlogP: 3.5038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252415  Sterimol/B1: 2.3745  Sterimol/B2: 2.37682  Sterimol/B3: 2.98627
  Sterimol/B4: 6.0168  Sterimol/L: 13.8387 
 
 Surface and Volume Properties
  Accessible surface: 424.24  Positive charged surface: 180.361  Negative charged surface: 243.879  Volume: 196.625
  Hydrophobic surface: 321.813  Hydrophilic surface: 102.427
 
 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.