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PUBCHEM-ZINC01475480

 MMsINC code: MMs02811445
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC(O)C[NH+](C)C1CCCCC1)c1ccc(cc1)CCC
InChI:   InChI=1/C19H31NO2/c1-3-7-16-10-12-19(13-11-16)22-15-18(21)14-20(2)17-8-5-4-6-9-17/h10-13,17-18,21H,3-9,14-15H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -4.08172  SlogP: 2.22617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341806  Sterimol/B1: 2.80318  Sterimol/B2: 3.88366  Sterimol/B3: 4.03766
  Sterimol/B4: 5.23716  Sterimol/L: 20.0986 
 
 Surface and Volume Properties
  Accessible surface: 628.383  Positive charged surface: 498.783  Negative charged surface: 129.599  Volume: 341.375
  Hydrophobic surface: 549.713  Hydrophilic surface: 78.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02811444
PUBCHEM-ZINC01475480