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PUBCHEM-ZINC05751932

 MMsINC code: MMs03371203
Type: Ionized
Formula: C14H26NO2+
SMILES:   O1C2(OCC1C1[NH2+]CCCC1)CCCCC2C
InChI:   InChI=1/C14H25NO2/c1-11-6-2-4-8-14(11)16-10-13(17-14)12-7-3-5-9-15-12/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -2.25023  SlogP: 1.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123002  Sterimol/B1: 2.3068  Sterimol/B2: 3.54977  Sterimol/B3: 4.1939
  Sterimol/B4: 6.40851  Sterimol/L: 14.3669 
 
 Surface and Volume Properties
  Accessible surface: 475.82  Positive charged surface: 410.913  Negative charged surface: 64.9074  Volume: 257.625
  Hydrophobic surface: 421.509  Hydrophilic surface: 54.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03371202
PUBCHEM-ZINC05751932