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CHEMDIV-ZINC06811634

 MMsINC code: MMs01039362
Type: Ionized
Formula: C28H42NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C28H41NO2/c1-4-31-26-16-14-25(15-17-26)28(30,19-18-23(2)3)27(24-12-8-7-9-13-24)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/p+1/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.649 g/mol  logS: -6.14148  SlogP: 5.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148382  Sterimol/B1: 2.18549  Sterimol/B2: 3.55079  Sterimol/B3: 4.57612
  Sterimol/B4: 12.0079  Sterimol/L: 16.2503 
 
 Surface and Volume Properties
  Accessible surface: 766.649  Positive charged surface: 576.81  Negative charged surface: 189.838  Volume: 476.625
  Hydrophobic surface: 670.984  Hydrophilic surface: 95.665
 
 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:


MMs01039361
CHEMDIV-ZINC06811634