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CHEMDIV-ZINC06811641

 MMsINC code: MMs01039376
Type: Ionized
Formula: C29H44NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C29H43NO2/c1-3-5-6-12-21-29(31,26-17-19-27(20-18-26)32-4-2)28(25-15-10-9-11-16-25)24-30-22-13-7-8-14-23-30/h9-11,15-20,28,31H,3-8,12-14,21-24H2,1-2H3/p+1/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.676 g/mol  logS: -6.6567  SlogP: 5.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256923  Sterimol/B1: 2.52635  Sterimol/B2: 3.10109  Sterimol/B3: 7.7966
  Sterimol/B4: 10.6393  Sterimol/L: 18.5873 
 
 Surface and Volume Properties
  Accessible surface: 777.695  Positive charged surface: 593.308  Negative charged surface: 184.388  Volume: 493.25
  Hydrophobic surface: 705.343  Hydrophilic surface: 72.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01039375
CHEMDIV-ZINC06811641