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ACROSORGANICS-ZINC02243710

 MMsINC code: MMs00013322
Type: Neutral
Formula: C24H20BrNO4
SMILES:   Brc1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(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)=65.0538 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: 0.0543806  Sterimol/B1: 2.98114  Sterimol/B2: 3.80747  Sterimol/B3: 4.66707
  Sterimol/B4: 9.00999  Sterimol/L: 17.2778 
 
 Surface and Volume Properties
  Accessible surface: 702.771  Positive charged surface: 350.272  Negative charged surface: 342.973  Volume: 401.125
  Hydrophobic surface: 579.209  Hydrophilic surface: 123.562
 
 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


MMs00013323
ACROSORGANICS-ZINC02243710