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CHEMSTAR-ZINC04173713

 MMsINC code: MMs01109836
Type: Neutral
Formula: C28H19Br2NO5
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(CC(OCC(=O)c1ccccc1
)=O)C3=O
InChI:   InChI=1/C28H19Br2NO5/c29-27-17-10-4-5-11-18(17)28(30,20-13-7-6-12-19(20)27)24-23(27)25(34)31(26(24)35)14-22(33)36-15-21(32)16-8-2-1-3-9-16/h1-13,23-24H,14-15H2/t23-,24-,27-,28+/m0/s1

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Potential Energy
Epot(MMFF94)=210.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.27 g/mol  logS: -8.18131  SlogP: 4.9409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620666  Sterimol/B1: 4.66023  Sterimol/B2: 5.36914  Sterimol/B3: 5.55346
  Sterimol/B4: 6.01198  Sterimol/L: 21.1164 
 
 Surface and Volume Properties
  Accessible surface: 752.415  Positive charged surface: 340.081  Negative charged surface: 412.335  Volume: 464.125
  Hydrophobic surface: 510.648  Hydrophilic surface: 241.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.