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PUBCHEM-ZINC01091004

 MMsINC code: MMs02767792
Type: Neutral
Formula: C18H15BrN2O3
SMILES:   Brc1cc(\C=C(/C(=O)Nc2ccccc2C)\C#N)c(O)c(OC)c1
InChI:   InChI=1/C18H15BrN2O3/c1-11-5-3-4-6-15(11)21-18(23)13(10-20)7-12-8-14(19)9-16(24-2)17(12)22/h3-9,22H,1-2H3,(H,21,23)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.233 g/mol  logS: -5.18694  SlogP: 4.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124117  Sterimol/B1: 2.69817  Sterimol/B2: 2.8326  Sterimol/B3: 3.67145
  Sterimol/B4: 6.80214  Sterimol/L: 17.9996 
 
 Surface and Volume Properties
  Accessible surface: 591.352  Positive charged surface: 313.34  Negative charged surface: 278.013  Volume: 323
  Hydrophobic surface: 462.988  Hydrophilic surface: 128.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.