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CHEMSTAR-ZINC04157484

MMsINC code: MMs01109810

Type: Neutral
Formula: C30H25Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(c1ccccc1C(OCCCCC)=
O)C3=O
InChI:   InChI=1/C30H25Br2NO4/c1-2-3-10-17-37-28(36)18-11-4-9-16-23(18)33-26(34)24-25(27(33)35)30(32)20-13-6-5-12-19(20)29(24,31)21-14-7-8-15-22(21)30/h4-9,11-16,24-25H,2-3,10,17H2,1H3/t24-,25-,29-,30+/m1/s1

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Potential Energy
Epot(MMFF94)=229.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 623.341 g/mol  logS: -9.4389  SlogP: 7.0664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921621  Sterimol/B1: 2.51144  Sterimol/B2: 5.37759  Sterimol/B3: 5.49934
  Sterimol/B4: 11.0953  Sterimol/L: 18.6267 
 
 Surface and Volume Properties
  Accessible surface: 757.839  Positive charged surface: 398.831  Negative charged surface: 359.007  Volume: 499.375
  Hydrophobic surface: 561.094  Hydrophilic surface: 196.745
 
 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.