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CHEMSTAR-ZINC04157480

 MMsINC code: MMs01109807
Type: Neutral
Formula: C29H23Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(c1ccccc1C(OCCCC)=O
)C3=O
InChI:   InChI=1/C29H23Br2NO4/c1-2-3-16-36-27(35)17-10-4-9-15-22(17)32-25(33)23-24(26(32)34)29(31)19-12-6-5-11-18(19)28(23,30)20-13-7-8-14-21(20)29/h4-15,23-24H,2-3,16H2,1H3/t23-,24-,28-,29+/m1/s1

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Potential Energy
Epot(MMFF94)=229.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.314 g/mol  logS: -8.92368  SlogP: 6.6763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107272  Sterimol/B1: 2.89451  Sterimol/B2: 5.36704  Sterimol/B3: 5.51618
  Sterimol/B4: 10.7434  Sterimol/L: 17.5249 
 
 Surface and Volume Properties
  Accessible surface: 729.209  Positive charged surface: 368.879  Negative charged surface: 360.33  Volume: 480.375
  Hydrophobic surface: 533.946  Hydrophilic surface: 195.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.