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NCID-ZINC05202818

 MMsINC code: MMs02448372
Type: Ionized
Formula: C31H50NO3+
SMILES:   O(CCOCC[NH+](C\C=C(\CCC=C(C)C)/C)C\C=C(\CCC=C(C)C)/C)c1ccccc
1OC
InChI:   InChI=1/C31H49NO3/c1-26(2)12-10-14-28(5)18-20-32(21-19-29(6)15-11-13-27(3)4)22-23-34-24-25-35-31-17-9-8-16-30(31)33-7/h8-9,12-13,16-19H,10-11,14-15,20-25H2,1-7H3/p+1/b28-18-,29-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.745 g/mol  logS: -7.52356  SlogP: 6.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101252  Sterimol/B1: 2.3133  Sterimol/B2: 4.70644  Sterimol/B3: 4.98206
  Sterimol/B4: 11.329  Sterimol/L: 19.4358 
 
 Surface and Volume Properties
  Accessible surface: 852.135  Positive charged surface: 647.045  Negative charged surface: 205.09  Volume: 558.875
  Hydrophobic surface: 797.174  Hydrophilic surface: 54.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02448371
NCID-ZINC05202818