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OTAVA-ZINC05510857

 MMsINC code: MMs02598937
Type: Neutral
Formula: C17H11BrN2O4
SMILES:   Brc1ccc(Nc2c3cc(ccc3ncc2C(O)=O)C(O)=O)cc1
InChI:   InChI=1/C17H11BrN2O4/c18-10-2-4-11(5-3-10)20-15-12-7-9(16(21)22)1-6-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.189 g/mol  logS: -4.62293  SlogP: 4.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149406  Sterimol/B1: 2.55899  Sterimol/B2: 4.08218  Sterimol/B3: 5.35136
  Sterimol/B4: 7.48692  Sterimol/L: 13.0985 
 
 Surface and Volume Properties
  Accessible surface: 554.32  Positive charged surface: 273.897  Negative charged surface: 277.05  Volume: 302.375
  Hydrophobic surface: 343.867  Hydrophilic surface: 210.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02598938
OTAVA-ZINC05510857