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CHEMSTAR-ZINC04174418

 MMsINC code: MMs01109882
Type: Neutral
Formula: C22H23Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(C3=O)c1ccc(cc1)C(OC1CCCCC1)=O
InChI:   InChI=1/C22H23Br2NO4/c23-18-14-10-15(19(18)24)17-16(14)20(26)25(21(17)27)12-8-6-11(7-9-12)22(28)29-13-4-2-1-3-5-13/h6-9,13-19H,1-5,10H2/t14-,15+,16-,17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=175.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.237 g/mol  logS: -6.22213  SlogP: 5.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349154  Sterimol/B1: 2.42726  Sterimol/B2: 3.93971  Sterimol/B3: 3.98655
  Sterimol/B4: 5.7891  Sterimol/L: 20.7649 
 
 Surface and Volume Properties
  Accessible surface: 679.127  Positive charged surface: 358.242  Negative charged surface: 320.885  Volume: 400.75
  Hydrophobic surface: 451.584  Hydrophilic surface: 227.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.