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PUBCHEM-ZINC03679129

 MMsINC code: MMs03040431
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C(C)C
InChI:   InChI=1/C22H24N2O3/c1-12(2)13-8-9-19(27-3)16(10-13)21-20-15(11-18(24-21)22(25)26)14-6-4-5-7-17(14)23-20/h4-10,12,18,21,23-24H,11H2,1-3H3,(H,25,26)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.07055  SlogP: 4.08367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274906  Sterimol/B1: 2.25232  Sterimol/B2: 5.21691  Sterimol/B3: 7.15312
  Sterimol/B4: 7.95196  Sterimol/L: 14.5868 
 
 Surface and Volume Properties
  Accessible surface: 636.545  Positive charged surface: 412.701  Negative charged surface: 217.819  Volume: 355.375
  Hydrophobic surface: 484.488  Hydrophilic surface: 152.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.