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CHEMBRIDGE-ZINC03109919

 MMsINC code: MMs00752425
Type: Neutral
Formula: C17H16BrNO4
SMILES:   Brc1ccc(OCC(=O)NC(Cc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C17H16BrNO4/c18-13-6-8-14(9-7-13)23-11-16(20)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.222 g/mol  logS: -4.52343  SlogP: 2.63997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855978  Sterimol/B1: 2.5264  Sterimol/B2: 3.34999  Sterimol/B3: 3.96348
  Sterimol/B4: 9.27201  Sterimol/L: 16.3669 
 
 Surface and Volume Properties
  Accessible surface: 597.859  Positive charged surface: 284.081  Negative charged surface: 313.779  Volume: 313.625
  Hydrophobic surface: 468.753  Hydrophilic surface: 129.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00752426
CHEMBRIDGE-ZINC03109919