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PUBCHEM-ZINC03766480

 MMsINC code: MMs03074920
Type: Ionized
Formula: C22H25N2O5+
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CC[NH2+]CCO)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,18-19,23,25H,11-14H2,1H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -3.35133  SlogP: 0.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141224  Sterimol/B1: 2.19702  Sterimol/B2: 2.65906  Sterimol/B3: 6.91252
  Sterimol/B4: 8.374  Sterimol/L: 17.676 
 
 Surface and Volume Properties
  Accessible surface: 664.191  Positive charged surface: 470.895  Negative charged surface: 193.296  Volume: 383.875
  Hydrophobic surface: 478.336  Hydrophilic surface: 185.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03074914
PUBCHEM-ZINC03766480