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PUBCHEM-ZINC03702432

 MMsINC code: MMs03049357
Type: Ionized
Formula: C28H34NO3+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1cc(OCCC(C)C)ccc1
InChI:   InChI=1/C28H33NO3/c1-20(2)13-15-31-24-11-7-10-23(16-24)28-25-18-27(32-19-21-8-5-4-6-9-21)26(30-3)17-22(25)12-14-29-28/h4-11,16-18,20,28-29H,12-15,19H2,1-3H3/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.584 g/mol  logS: -6.53122  SlogP: 5.26987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575159  Sterimol/B1: 2.29709  Sterimol/B2: 6.24873  Sterimol/B3: 7.52507
  Sterimol/B4: 8.80398  Sterimol/L: 19.4787 
 
 Surface and Volume Properties
  Accessible surface: 814.612  Positive charged surface: 598.18  Negative charged surface: 216.432  Volume: 456.75
  Hydrophobic surface: 725.279  Hydrophilic surface: 89.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03049356
PUBCHEM-ZINC03702432