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ASINEX-ZINC02060657

 MMsINC code: MMs00261974
Type: Neutral
Formula: C28H21NO3
SMILES:   O1c2c(C3=C(C(Nc4c3c3c(cc4)cccc3)c3ccc(OCC)cc3)C1=O)cccc2
InChI:   InChI=1/C28H21NO3/c1-2-31-19-14-11-18(12-15-19)27-26-25(21-9-5-6-10-23(21)32-28(26)30)24-20-8-4-3-7-17(20)13-16-22(24)29-27/h3-16,27,29H,2H2,1H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.48 g/mol  logS: -8.52675  SlogP: 6.03899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234031  Sterimol/B1: 2.23313  Sterimol/B2: 5.42811  Sterimol/B3: 6.69006
  Sterimol/B4: 7.20871  Sterimol/L: 16.0342 
 
 Surface and Volume Properties
  Accessible surface: 653.575  Positive charged surface: 388.789  Negative charged surface: 259.952  Volume: 399.75
  Hydrophobic surface: 553.126  Hydrophilic surface: 100.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.