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PUBCHEM-ZINC06468924

 MMsINC code: MMs03750521
Type: Ionized
Formula: C26H32NO3+
SMILES:   OC(C(C(O)C[NH+](Cc1ccccc1)Cc1ccccc1)C)c1ccc(cc1)CO
InChI:   InChI=1/C26H31NO3/c1-20(26(30)24-14-12-23(19-28)13-15-24)25(29)18-27(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,20,25-26,28-30H,16-19H2,1H3/p+1/t20-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -4.53722  SlogP: 3.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453075  Sterimol/B1: 2.32739  Sterimol/B2: 4.4785  Sterimol/B3: 4.85652
  Sterimol/B4: 8.03622  Sterimol/L: 20.0138 
 
 Surface and Volume Properties
  Accessible surface: 717.336  Positive charged surface: 468.175  Negative charged surface: 249.161  Volume: 427.625
  Hydrophobic surface: 584.943  Hydrophilic surface: 132.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03750520
PUBCHEM-ZINC06468924