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IBS-ZINC02107942

 MMsINC code: MMs01786883
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H24N2O4/c1-14(2)13-28-17-9-7-15(8-10-17)21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.42725  SlogP: 3.62837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780174  Sterimol/B1: 3.67681  Sterimol/B2: 4.4134  Sterimol/B3: 4.66219
  Sterimol/B4: 7.72245  Sterimol/L: 18.5801 
 
 Surface and Volume Properties
  Accessible surface: 675.209  Positive charged surface: 406.182  Negative charged surface: 264.911  Volume: 372.375
  Hydrophobic surface: 472.557  Hydrophilic surface: 202.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01786884
IBS-ZINC02107942