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NCID-ZINC01613263

 MMsINC code: MMs02263436
Type: Ionized
Formula: C14H26NO2+
SMILES:   O(C(=O)C1[NH+](CCC1)CC(CCCCC)=C)C
InChI:   InChI=1/C14H25NO2/c1-4-5-6-8-12(2)11-15-10-7-9-13(15)14(16)17-3/h13H,2,4-11H2,1,3H3/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -2.99865  SlogP: 1.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891323  Sterimol/B1: 2.94453  Sterimol/B2: 3.6198  Sterimol/B3: 5.29026
  Sterimol/B4: 6.92605  Sterimol/L: 13.7312 
 
 Surface and Volume Properties
  Accessible surface: 527.952  Positive charged surface: 428.663  Negative charged surface: 99.289  Volume: 272.375
  Hydrophobic surface: 441.585  Hydrophilic surface: 86.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02263435
NCID-ZINC01613263