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NCID-ZINC05732914

 MMsINC code: MMs02491807
Type: Neutral
Formula: C20H22BrNO4
SMILES:   Brc1cc(OC)c(OC)cc1CC1=NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C20H22BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h8-11H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.303 g/mol  logS: -5.08971  SlogP: 4.07134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912356  Sterimol/B1: 3.48149  Sterimol/B2: 4.00228  Sterimol/B3: 5.08301
  Sterimol/B4: 6.84536  Sterimol/L: 18.2225 
 
 Surface and Volume Properties
  Accessible surface: 643.532  Positive charged surface: 494.309  Negative charged surface: 149.223  Volume: 364.375
  Hydrophobic surface: 603.938  Hydrophilic surface: 39.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.