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CHEMBRIDGE-ZINC04756225

 MMsINC code: MMs00785555
Type: Ionized
Formula: C22H25N2O5+
SMILES:   o1c(ccc1C)C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,19,25H,9-14H2,1H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -4.09254  SlogP: 1.02032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103232  Sterimol/B1: 2.5125  Sterimol/B2: 2.5259  Sterimol/B3: 5.78193
  Sterimol/B4: 8.17292  Sterimol/L: 17.9656 
 
 Surface and Volume Properties
  Accessible surface: 662.566  Positive charged surface: 454.697  Negative charged surface: 207.868  Volume: 380.875
  Hydrophobic surface: 525.332  Hydrophilic surface: 137.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00785549
CHEMBRIDGE-ZINC04756225