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PUBCHEM-ZINC04534232

 MMsINC code: MMs03130958
Type: Ionized
Formula: C19H21BrClN2O9-
SMILES:   Brc1ccc2[nH]cc(OC3(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C3)C(=O)[O-])
c2c1Cl
InChI:   InChI=1/C19H22BrClN2O9/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30)/p-1/t10-,11+,15-,16+,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.739 g/mol  logS: -3.72511  SlogP: -1.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255085  Sterimol/B1: 2.55468  Sterimol/B2: 3.70446  Sterimol/B3: 7.56158
  Sterimol/B4: 8.88803  Sterimol/L: 15.6404 
 
 Surface and Volume Properties
  Accessible surface: 674.651  Positive charged surface: 313.183  Negative charged surface: 354.719  Volume: 406
  Hydrophobic surface: 440.854  Hydrophilic surface: 233.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Parent related molecule:


MMs03130957
PUBCHEM-ZINC04534232