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NCID-ZINC01731323

 MMsINC code: MMs02354213
Type: Ionized
Formula: C11H27NO4P+
SMILES:   P(OCCC[NH+](CC)CC)(OCC)(OCC)=O
InChI:   InChI=1/C11H26NO4P/c1-5-12(6-2)10-9-11-16-17(13,14-7-3)15-8-4/h5-11H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.314 g/mol  logS: -1.25005  SlogP: 0.4287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693388  Sterimol/B1: 3.00277  Sterimol/B2: 3.15354  Sterimol/B3: 4.55728
  Sterimol/B4: 6.65667  Sterimol/L: 15.5899 
 
 Surface and Volume Properties
  Accessible surface: 567.66  Positive charged surface: 423.28  Negative charged surface: 144.381  Volume: 277.125
  Hydrophobic surface: 406.555  Hydrophilic surface: 161.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02354212
NCID-ZINC01731323