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NCID-ZINC04769565

 MMsINC code: MMs02402346
Type: Neutral
Formula: C9H8BrClO2
SMILES:   Brc1cc2OC(COc2cc1)CCl
InChI:   InChI=1/C9H8BrClO2/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7H,4-5H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.518 g/mol  logS: -3.49015  SlogP: 2.8277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469175  Sterimol/B1: 2.8666  Sterimol/B2: 2.88967  Sterimol/B3: 3.42787
  Sterimol/B4: 4.7296  Sterimol/L: 12.014 
 
 Surface and Volume Properties
  Accessible surface: 404.118  Positive charged surface: 178.036  Negative charged surface: 226.082  Volume: 192
  Hydrophobic surface: 320.499  Hydrophilic surface: 83.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.