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PUBCHEM-ZINC06382463

 MMsINC code: MMs03697552
Type: Ionized
Formula: C23H27N2O4+
SMILES:   Oc1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)
C
InChI:   InChI=1/C23H26N2O4/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(26)13-16)25(11-10-24(3)4)23(29)22(19)28/h5-9,12-13,20,26-27H,10-11H2,1-4H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.32199  SlogP: 1.67074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146242  Sterimol/B1: 2.41482  Sterimol/B2: 5.16749  Sterimol/B3: 5.68266
  Sterimol/B4: 6.79583  Sterimol/L: 16.8361 
 
 Surface and Volume Properties
  Accessible surface: 664.943  Positive charged surface: 451.111  Negative charged surface: 213.832  Volume: 397.125
  Hydrophobic surface: 471.226  Hydrophilic surface: 193.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03697545
PUBCHEM-ZINC06382463