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PUBCHEM-ZINC05051061

 MMsINC code: MMs03194102
Type: Neutral
Formula: C17H11BrClNO3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChI:   InChI=1/C17H11BrClNO3/c18-16-9-8-15(23-16)17(21)20-13-10-11(19)6-7-14(13)22-12-4-2-1-3-5-12/h1-10H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.636 g/mol  logS: -7.02509  SlogP: 5.7401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552651  Sterimol/B1: 3.40819  Sterimol/B2: 3.49285  Sterimol/B3: 4.37273
  Sterimol/B4: 9.0086  Sterimol/L: 15.8438 
 
 Surface and Volume Properties
  Accessible surface: 590.788  Positive charged surface: 238.774  Negative charged surface: 352.014  Volume: 308
  Hydrophobic surface: 538.117  Hydrophilic surface: 52.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.