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PUBCHEM-ZINC00991221

 MMsINC code: MMs02751360
Type: Neutral
Formula: C20H17BrN2O4
SMILES:   Brc1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C20H17BrN2O4/c21-13-6-7-16-17(10-13)20(26)23(19(16)25)14-4-1-3-12(9-14)18(24)22-11-15-5-2-8-27-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.27 g/mol  logS: -5.69013  SlogP: 3.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141888  Sterimol/B1: 2.54716  Sterimol/B2: 2.74212  Sterimol/B3: 3.71752
  Sterimol/B4: 8.07189  Sterimol/L: 20.5827 
 
 Surface and Volume Properties
  Accessible surface: 643.987  Positive charged surface: 340.516  Negative charged surface: 303.471  Volume: 350.375
  Hydrophobic surface: 524.786  Hydrophilic surface: 119.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.