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IBS-ZINC05321931

 MMsINC code: MMs01938466
Type: Ionized
Formula: C28H42NO3+
SMILES:   O(CC)c1cc(ccc1OC)C[NH2+]CCC(C1CCCCC1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H41NO3/c1-5-31-28-19-22(11-16-27(28)30-4)20-29-18-17-26(23-9-7-6-8-10-23)24-12-14-25(15-13-24)32-21(2)3/h11-16,19,21,23,26,29H,5-10,17-18,20H2,1-4H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.648 g/mol  logS: -7.25418  SlogP: 5.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874911  Sterimol/B1: 2.16794  Sterimol/B2: 4.95958  Sterimol/B3: 7.18548
  Sterimol/B4: 10.489  Sterimol/L: 19.9841 
 
 Surface and Volume Properties
  Accessible surface: 855.952  Positive charged surface: 681.116  Negative charged surface: 174.836  Volume: 483.75
  Hydrophobic surface: 752.295  Hydrophilic surface: 103.657
 
 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: 0
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Parent related molecule:


MMs01938465
IBS-ZINC05321931