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PHARMEK-ZINC01323237

 MMsINC code: MMs02621388
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H24N2O5/c1-28-18-9-6-17(7-10-18)25(23(27)21-4-3-11-30-21)14-16-12-15-5-8-19(29-2)13-20(15)24-22(16)26/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.911  SlogP: 3.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102966  Sterimol/B1: 2.27647  Sterimol/B2: 2.61371  Sterimol/B3: 5.71657
  Sterimol/B4: 10.4994  Sterimol/L: 17.0486 
 
 Surface and Volume Properties
  Accessible surface: 666.506  Positive charged surface: 496.138  Negative charged surface: 170.368  Volume: 385.75
  Hydrophobic surface: 554.815  Hydrophilic surface: 111.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.