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KEYORGANICS-ZINC01384999

 MMsINC code: MMs02095633
Type: Neutral
Formula: C16H10BrClO2
SMILES:   Brc1cc2c(oc(C(=O)c3ccc(Cl)cc3)c2C)cc1
InChI:   InChI=1/C16H10BrClO2/c1-9-13-8-11(17)4-7-14(13)20-16(9)15(19)10-2-5-12(18)6-3-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.611 g/mol  logS: -7.04109  SlogP: 5.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00520421  Sterimol/B1: 1.969  Sterimol/B2: 2.18516  Sterimol/B3: 2.518
  Sterimol/B4: 7.36948  Sterimol/L: 16.6826 
 
 Surface and Volume Properties
  Accessible surface: 513.151  Positive charged surface: 194.654  Negative charged surface: 313.095  Volume: 276.375
  Hydrophobic surface: 486.449  Hydrophilic surface: 26.702
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.