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OTAVA-ZINC05510805

 MMsINC code: MMs02598928
Type: Ionized
Formula: C18H11BrN2O4-2
SMILES:   Brc1cc(Nc2c3cc(ccc3ncc2C(=O)[O-])C(=O)[O-])ccc1C
InChI:   InChI=1/C18H13BrN2O4/c1-9-2-4-11(7-14(9)19)21-16-12-6-10(17(22)23)3-5-15(12)20-8-13(16)18(24)25/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.2 g/mol  logS: -5.3043  SlogP: 1.77632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787136  Sterimol/B1: 3.6017  Sterimol/B2: 4.2248  Sterimol/B3: 6.37043
  Sterimol/B4: 6.6134  Sterimol/L: 13.3888 
 
 Surface and Volume Properties
  Accessible surface: 549.493  Positive charged surface: 232.88  Negative charged surface: 313.338  Volume: 316.375
  Hydrophobic surface: 367.802  Hydrophilic surface: 181.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02598927
OTAVA-ZINC05510805