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IFLAB-ZINC03204216

MMsINC code: MMs02005312

Type: Neutral
Formula: C18H14BrNO3
SMILES:   Brc1cc(OCCCC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C18H14BrNO3/c1-2-3-8-22-13-9-12(19)16-15-14(13)17(21)10-6-4-5-7-11(10)18(15)23-20-16/h4-7,9H,2-3,8H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.218 g/mol  logS: -6.88537  SlogP: 4.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108553  Sterimol/B1: 2.37783  Sterimol/B2: 2.38081  Sterimol/B3: 3.56103
  Sterimol/B4: 8.68666  Sterimol/L: 16.8447 
 
 Surface and Volume Properties
  Accessible surface: 572.78  Positive charged surface: 297.647  Negative charged surface: 268.881  Volume: 305.625
  Hydrophobic surface: 480.762  Hydrophilic surface: 92.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.