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PEPTECH-ZINC02389072

 MMsINC code: MMs02616507
Type: Ionized
Formula: C24H19BrNO4-
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)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.323 g/mol  logS: -7.08914  SlogP: 4.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508519  Sterimol/B1: 3.26939  Sterimol/B2: 3.5489  Sterimol/B3: 4.82318
  Sterimol/B4: 8.90674  Sterimol/L: 16.1155 
 
 Surface and Volume Properties
  Accessible surface: 696.194  Positive charged surface: 320.718  Negative charged surface: 365.816  Volume: 397.75
  Hydrophobic surface: 581.169  Hydrophilic surface: 115.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02616506
PEPTECH-ZINC02389072