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CHEMBRIDGE-ZINC01214641

 MMsINC code: MMs00689149
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-/m0/s1

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Potential Energy
Epot(MMFF94)=107.151 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: 0.303241  Sterimol/B1: 2.21281  Sterimol/B2: 4.99804  Sterimol/B3: 5.74689
  Sterimol/B4: 8.6032  Sterimol/L: 15.9298 
 
 Surface and Volume Properties
  Accessible surface: 633.312  Positive charged surface: 357.846  Negative charged surface: 275.466  Volume: 369.5
  Hydrophobic surface: 507.761  Hydrophilic surface: 125.551
 
 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.