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PEPTECH-ZINC02389072

 MMsINC code: MMs02616506
Type: Neutral
Formula: C24H20BrNO4
SMILES:   Brc1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H20BrNO4/c25-16-7-5-6-15(12-16)22(13-23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.331 g/mol  logS: -6.82869  SlogP: 5.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594346  Sterimol/B1: 3.00356  Sterimol/B2: 3.37757  Sterimol/B3: 6.08303
  Sterimol/B4: 8.9391  Sterimol/L: 16.1599 
 
 Surface and Volume Properties
  Accessible surface: 705.919  Positive charged surface: 350.221  Negative charged surface: 346.173  Volume: 400.25
  Hydrophobic surface: 582.358  Hydrophilic surface: 123.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616507
PEPTECH-ZINC02389072