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IBS-ZINC02274844

 MMsINC code: MMs01821418
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1ccc(cc1)/C(/NO)=C/CCCCC\C=C(\NO)/c1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O4/c1-28-20-14-10-18(11-15-20)22(24-26)8-6-4-3-5-7-9-23(25-27)19-12-16-21(29-2)17-13-19/h8-17,24-27H,3-7H2,1-2H3/b22-8+,23-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.66884  SlogP: 4.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112622  Sterimol/B1: 2.21651  Sterimol/B2: 2.71516  Sterimol/B3: 6.09609
  Sterimol/B4: 9.39999  Sterimol/L: 16.1644 
 
 Surface and Volume Properties
  Accessible surface: 759.25  Positive charged surface: 552.25  Negative charged surface: 207.001  Volume: 403.5
  Hydrophobic surface: 562.464  Hydrophilic surface: 196.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.