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ACROSORGANICS-ZINC02243700

 MMsINC code: MMs00013309
Type: Ionized
Formula: C24H19BrNO4-
SMILES:   Brc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C24H20BrNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,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)=78.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.323 g/mol  logS: -7.26869  SlogP: 3.64877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160797  Sterimol/B1: 3.11251  Sterimol/B2: 4.41452  Sterimol/B3: 5.10095
  Sterimol/B4: 7.2843  Sterimol/L: 16.1197 
 
 Surface and Volume Properties
  Accessible surface: 642.314  Positive charged surface: 298.668  Negative charged surface: 334.035  Volume: 400.125
  Hydrophobic surface: 522.799  Hydrophilic surface: 119.515
 
 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:


MMs00013308
ACROSORGANICS-ZINC02243700