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PUBCHEM-ZINC05838702

 MMsINC code: MMs03409481
Type: Ionized
Formula: C13H30NO+
SMILES:   OC(CCCCCC([NH+](C)C)C)CCC
InChI:   InChI=1/C13H29NO/c1-5-9-13(15)11-8-6-7-10-12(2)14(3)4/h12-13,15H,5-11H2,1-4H3/p+1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=19.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.389 g/mol  logS: -1.95521  SlogP: 1.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436235  Sterimol/B1: 3.23126  Sterimol/B2: 3.50748  Sterimol/B3: 3.89623
  Sterimol/B4: 4.15019  Sterimol/L: 17.5978 
 
 Surface and Volume Properties
  Accessible surface: 532.951  Positive charged surface: 457.217  Negative charged surface: 75.7342  Volume: 266.5
  Hydrophobic surface: 414.9  Hydrophilic surface: 118.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03409480
PUBCHEM-ZINC05838702