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CHEMBRIDGE-ZINC03003831

 MMsINC code: MMs00751724
Type: Ionized
Formula: C19H32NO3+
SMILES:   O(CCOCC[NH+]1CC(CC(C1)C)C)c1ccccc1OCC
InChI:   InChI=1/C19H31NO3/c1-4-22-18-7-5-6-8-19(18)23-12-11-21-10-9-20-14-16(2)13-17(3)15-20/h5-8,16-17H,4,9-15H2,1-3H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -2.98668  SlogP: 2.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391666  Sterimol/B1: 2.31584  Sterimol/B2: 2.68554  Sterimol/B3: 7.39178
  Sterimol/B4: 8.31652  Sterimol/L: 12.4553 
 
 Surface and Volume Properties
  Accessible surface: 564.998  Positive charged surface: 454.438  Negative charged surface: 110.56  Volume: 351.75
  Hydrophobic surface: 504.39  Hydrophilic surface: 60.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00751723
CHEMBRIDGE-ZINC03003831