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NCID-ZINC04409972

 MMsINC code: MMs02385470
Type: Ionized
Formula: C17H38NO+
SMILES:   OCCCCCCCCC[NH+](CCCC)CCCC
InChI:   InChI=1/C17H37NO/c1-3-5-14-18(15-6-4-2)16-12-10-8-7-9-11-13-17-19/h19H,3-17H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.65723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.497 g/mol  logS: -3.70264  SlogP: 3.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408761  Sterimol/B1: 2.19121  Sterimol/B2: 2.51513  Sterimol/B3: 4.52582
  Sterimol/B4: 10.9955  Sterimol/L: 19.0766 
 
 Surface and Volume Properties
  Accessible surface: 670.444  Positive charged surface: 564.774  Negative charged surface: 105.67  Volume: 338.625
  Hydrophobic surface: 565.039  Hydrophilic surface: 105.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02385469
NCID-ZINC04409972