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IBS-ZINC01835664

 MMsINC code: MMs01778451
Type: Ionized
Formula: C13H29NO3P+
SMILES:   P(OCCCCC)(OCC[NH+]1CCCCC1)(=O)C
InChI:   InChI=1/C13H28NO3P/c1-3-4-8-12-16-18(2,15)17-13-11-14-9-6-5-7-10-14/h3-13H2,1-2H3/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.22245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.353 g/mol  logS: -1.79845  SlogP: 1.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134192  Sterimol/B1: 3.36132  Sterimol/B2: 4.10127  Sterimol/B3: 4.13256
  Sterimol/B4: 6.92011  Sterimol/L: 13.7248 
 
 Surface and Volume Properties
  Accessible surface: 545.865  Positive charged surface: 441.175  Negative charged surface: 104.69  Volume: 293.125
  Hydrophobic surface: 450.213  Hydrophilic surface: 95.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01778450
IBS-ZINC01835664