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PUBCHEM-ZINC05314029

 MMsINC code: MMs03237677
Type: Ionized
Formula: C18H36NO2+
SMILES:   O(C(=O)C[NH+](CC)CC)C1CCCCCCCCCCC1
InChI:   InChI=1/C18H35NO2/c1-3-19(4-2)16-18(20)21-17-14-12-10-8-6-5-7-9-11-13-15-17/h17H,3-16H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.491 g/mol  logS: -5.08909  SlogP: 3.1276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144704  Sterimol/B1: 3.29115  Sterimol/B2: 4.023  Sterimol/B3: 5.1408
  Sterimol/B4: 6.55793  Sterimol/L: 15.8365 
 
 Surface and Volume Properties
  Accessible surface: 601.344  Positive charged surface: 489.258  Negative charged surface: 112.086  Volume: 342.25
  Hydrophobic surface: 524.553  Hydrophilic surface: 76.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03237676
PUBCHEM-ZINC05314029