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CHEMSTAR-ZINC03156479

 MMsINC code: MMs01084669
Type: Ionized
Formula: C13H28NO4+
SMILES:   O(CC(O)C[NH+](CCO)CCO)C1CCCCC1
InChI:   InChI=1/C13H27NO4/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13/h12-13,15-17H,1-11H2/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.37 g/mol  logS: -0.4702  SlogP: -1.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072355  Sterimol/B1: 2.94649  Sterimol/B2: 4.12434  Sterimol/B3: 4.29361
  Sterimol/B4: 4.71977  Sterimol/L: 15.4942 
 
 Surface and Volume Properties
  Accessible surface: 535.237  Positive charged surface: 478.318  Negative charged surface: 56.9183  Volume: 275.875
  Hydrophobic surface: 420.438  Hydrophilic surface: 114.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01084668
CHEMSTAR-ZINC03156479