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PUBCHEM-ZINC05733150

 MMsINC code: MMs03364144
Type: Neutral
Formula: C19H19BrN2O9
SMILES:   Brc1cc2c(n(cc2)C2OCC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)cc1[N+](=O)
[O-]
InChI:   InChI=1/C19H19BrN2O9/c1-9(23)29-16-8-28-19(18(31-11(3)25)17(16)30-10(2)24)21-5-4-12-6-13(20)15(22(26)27)7-14(12)21/h4-7,16-19H,8H2,1-3H3/t16-,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.27 g/mol  logS: -4.86821  SlogP: 2.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190012  Sterimol/B1: 2.73246  Sterimol/B2: 4.3471  Sterimol/B3: 6.1506
  Sterimol/B4: 6.92589  Sterimol/L: 17.7517 
 
 Surface and Volume Properties
  Accessible surface: 670.704  Positive charged surface: 333.043  Negative charged surface: 334.864  Volume: 388.625
  Hydrophobic surface: 506.214  Hydrophilic surface: 164.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.