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PUBCHEM-ZINC02526389

 MMsINC code: MMs02893713
Type: Ionized
Formula: C24H27N2O5+
SMILES:   O(CC[NH2+]CC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1cc(O)ccc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.645  SlogP: 2.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360042  Sterimol/B1: 2.20395  Sterimol/B2: 4.97925  Sterimol/B3: 5.31509
  Sterimol/B4: 6.53825  Sterimol/L: 18.4677 
 
 Surface and Volume Properties
  Accessible surface: 701.569  Positive charged surface: 464.662  Negative charged surface: 225.305  Volume: 412.5
  Hydrophobic surface: 579.68  Hydrophilic surface: 121.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02893712
PUBCHEM-ZINC02526389