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PUBCHEM-ZINC03028914

 MMsINC code: MMs02982651
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1ccccc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H22N2O4/c1-3-19(25)24-17(22(26)27)12-15-13-8-4-6-10-16(13)23-20(15)21(24)14-9-5-7-11-18(14)28-2/h4-11,17,21,23H,3,12H2,1-2H3,(H,26,27)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.07496  SlogP: 3.60927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204237  Sterimol/B1: 2.45005  Sterimol/B2: 3.16412  Sterimol/B3: 6.75599
  Sterimol/B4: 8.42152  Sterimol/L: 14.6254 
 
 Surface and Volume Properties
  Accessible surface: 586.871  Positive charged surface: 370.536  Negative charged surface: 210.615  Volume: 355.375
  Hydrophobic surface: 463.09  Hydrophilic surface: 123.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02982652
PUBCHEM-ZINC03028914