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CHEMSTAR-ZINC04181833

 MMsINC code: MMs01110836
Type: Ionized
Formula: C16H17BrO7-2
SMILES:   Brc1ccc(OC)cc1C(CC(CC(=O)[O-])CC(O)=O)CC(=O)[O-]
InChI:   InChI=1/C16H19BrO7/c1-24-11-2-3-13(17)12(8-11)10(7-16(22)23)4-9(5-14(18)19)6-15(20)21/h2-3,8-10H,4-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.209 g/mol  logS: -3.18097  SlogP: 0.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367513  Sterimol/B1: 3.745  Sterimol/B2: 3.96751  Sterimol/B3: 5.76398
  Sterimol/B4: 7.48821  Sterimol/L: 13.1137 
 
 Surface and Volume Properties
  Accessible surface: 567.354  Positive charged surface: 279.284  Negative charged surface: 288.07  Volume: 321.875
  Hydrophobic surface: 307.391  Hydrophilic surface: 259.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01110835
CHEMSTAR-ZINC04181833