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PUBCHEM-ZINC05729926

 MMsINC code: MMs03362061
Type: Ionized
Formula: C22H24NO3+
SMILES:   O1C=2C(C=CC(=O)C=2C[NH+]2CC(CCC2)C)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C22H23NO3/c1-15-6-5-11-23(12-15)13-18-20(24)10-9-17-21(25)19(14-26-22(17)18)16-7-3-2-4-8-16/h2-4,7-10,14-15,25H,5-6,11-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.438 g/mol  logS: -4.71639  SlogP: 2.5776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0811823  Sterimol/B1: 2.18548  Sterimol/B2: 2.88581  Sterimol/B3: 4.69071
  Sterimol/B4: 9.19605  Sterimol/L: 16.6361 
 
 Surface and Volume Properties
  Accessible surface: 618.71  Positive charged surface: 408.464  Negative charged surface: 204.513  Volume: 351.875
  Hydrophobic surface: 525.056  Hydrophilic surface: 93.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03362060
PUBCHEM-ZINC05729926