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CHEMBRIDGE-ZINC01214638

 MMsINC code: MMs00689147
Type: Neutral
Formula: C20H24BrNO4
SMILES:   Brc1ccc(N\C(\CCC)=C\2/C(=O)C(C(OC)=O)C(CC/2=O)(C)C)cc1
InChI:   InChI=1/C20H24BrNO4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11H2,1-4H3/b16-14+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=107.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.319 g/mol  logS: -5.66736  SlogP: 4.2725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148961  Sterimol/B1: 2.35741  Sterimol/B2: 3.16989  Sterimol/B3: 4.94857
  Sterimol/B4: 9.04357  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 624.684  Positive charged surface: 352.574  Negative charged surface: 272.11  Volume: 366.25
  Hydrophobic surface: 494.231  Hydrophilic surface: 130.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.