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IBS-ZINC02279269

 MMsINC code: MMs01822532
Type: Ionized
Formula: C22H38NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C22H37NO3/c1-21(2,3)18-12-17(13-19(20(18)25)22(4,5)6)26-15-16(24)14-23-10-8-7-9-11-23/h12-13,16,24-25H,7-11,14-15H2,1-6H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.55 g/mol  logS: -4.91068  SlogP: 2.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503928  Sterimol/B1: 2.32514  Sterimol/B2: 3.64175  Sterimol/B3: 3.78397
  Sterimol/B4: 10.0766  Sterimol/L: 17.5624 
 
 Surface and Volume Properties
  Accessible surface: 692.832  Positive charged surface: 546.861  Negative charged surface: 145.971  Volume: 398.625
  Hydrophobic surface: 542.775  Hydrophilic surface: 150.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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MMs01822531
IBS-ZINC02279269