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PUBCHEM-ZINC03617484

 MMsINC code: MMs03023503
Type: Ionized
Formula: C14H30NO2+
SMILES:   O(C(=O)C(CCC)CCC)CC[NH+](CC)CC
InChI:   InChI=1/C14H29NO2/c1-5-9-13(10-6-2)14(16)17-12-11-15(7-3)8-4/h13H,5-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.399 g/mol  logS: -2.99841  SlogP: 1.6707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16686  Sterimol/B1: 2.63425  Sterimol/B2: 3.97016  Sterimol/B3: 4.75016
  Sterimol/B4: 7.1494  Sterimol/L: 13.822 
 
 Surface and Volume Properties
  Accessible surface: 528.722  Positive charged surface: 412.196  Negative charged surface: 116.526  Volume: 289.375
  Hydrophobic surface: 404.346  Hydrophilic surface: 124.376
 
 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:


MMs03023502
PUBCHEM-ZINC03617484