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NCID-ZINC04975110

 MMsINC code: MMs02423189
Type: Neutral
Formula: C28H31BrN2O8
SMILES:   Brc1cc(c2N=C3C(Oc2c1C)=C(C)C(=O)C(N(C(=O)C)C(=O)C)=C3C(OCCCC
)=O)C(OCCCC)=O
InChI:   InChI=1/C28H31BrN2O8/c1-7-9-11-37-27(35)18-13-19(29)14(3)25-21(18)30-22-20(28(36)38-12-10-8-2)23(31(16(5)32)17(6)33)24(34)15(4)26(22)39-25/h13H,7-12H2,1-6H3

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Potential Energy
Epot(MMFF94)=152.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 603.466 g/mol  logS: -8.60719  SlogP: 5.02842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061694  Sterimol/B1: 4.58215  Sterimol/B2: 4.77312  Sterimol/B3: 6.54198
  Sterimol/B4: 8.30156  Sterimol/L: 18.2007 
 
 Surface and Volume Properties
  Accessible surface: 805.176  Positive charged surface: 485.993  Negative charged surface: 319.183  Volume: 518
  Hydrophobic surface: 651.412  Hydrophilic surface: 153.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.