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PUBCHEM-ZINC03637920

 MMsINC code: MMs03030273
Type: Ionized
Formula: C26H28NO3+
SMILES:   O(CC(O)C[NH3+])c1ccc(cc1)C=1c2c(cc(OC)cc2)CCC=1c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-29-23-12-14-25-20(15-23)9-13-24(18-5-3-2-4-6-18)26(25)19-7-10-22(11-8-19)30-17-21(28)16-27/h2-8,10-12,14-15,21,28H,9,13,16-17,27H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.514 g/mol  logS: -5.67712  SlogP: 3.39936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621352  Sterimol/B1: 2.00989  Sterimol/B2: 3.77267  Sterimol/B3: 3.87041
  Sterimol/B4: 12.0048  Sterimol/L: 18.5073 
 
 Surface and Volume Properties
  Accessible surface: 719.237  Positive charged surface: 541.154  Negative charged surface: 178.083  Volume: 412.75
  Hydrophobic surface: 596.292  Hydrophilic surface: 122.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03030272
PUBCHEM-ZINC03637920