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ACROSORGANICS-ZINC00622065

 MMsINC code: MMs00008085
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C#N)C(O)=O
InChI:   InChI=1/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.26878  SlogP: 4.09265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114983  Sterimol/B1: 3.17454  Sterimol/B2: 4.36497  Sterimol/B3: 5.57661
  Sterimol/B4: 7.8536  Sterimol/L: 16.2375 
 
 Surface and Volume Properties
  Accessible surface: 702.712  Positive charged surface: 374.796  Negative charged surface: 317.902  Volume: 393
  Hydrophobic surface: 502.118  Hydrophilic surface: 200.594
 
 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


MMs00008086
ACROSORGANICS-ZINC00622065