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NCID-ZINC01685563

 MMsINC code: MMs02318736
Type: Ionized
Formula: C11H24NO+
SMILES:   OCCCCC[NH2+]C1CCCCC1
InChI:   InChI=1/C11H23NO/c13-10-6-2-5-9-12-11-7-3-1-4-8-11/h11-13H,1-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.26969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.207  SlogP: 1.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429961  Sterimol/B1: 2.65404  Sterimol/B2: 3.22013  Sterimol/B3: 3.51792
  Sterimol/B4: 4.10055  Sterimol/L: 15.8133 
 
 Surface and Volume Properties
  Accessible surface: 451.3  Positive charged surface: 386.47  Negative charged surface: 64.8299  Volume: 219.25
  Hydrophobic surface: 376.678  Hydrophilic surface: 74.622
 
 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:


MMs02318735
NCID-ZINC01685563