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ENAMINE-ZINC03138706

 MMsINC code: MMs01291125
Type: Neutral
Formula: C10H6BrClO2
SMILES:   BrCC(=O)c1oc2c(c1)cc(Cl)cc2
InChI:   InChI=1/C10H6BrClO2/c11-5-8(13)10-4-6-3-7(12)1-2-9(6)14-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.513 g/mol  logS: -5.11586  SlogP: 3.6638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00972026  Sterimol/B1: 2.3744  Sterimol/B2: 2.37572  Sterimol/B3: 3.046
  Sterimol/B4: 4.93938  Sterimol/L: 14.5934 
 
 Surface and Volume Properties
  Accessible surface: 416.88  Positive charged surface: 150.685  Negative charged surface: 260.384  Volume: 199.375
  Hydrophobic surface: 285.908  Hydrophilic surface: 130.972
 
 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.