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NCID-ZINC01564120

 MMsINC code: MMs02225845
Type: Ionized
Formula: C9H22NO4P
SMILES:   P(OCC(C)C)(OCC[N+](C)(C)C)(=O)[O-]
InChI:   InChI=1/C9H22NO4P/c1-9(2)8-14-15(11,12)13-7-6-10(3,4)5/h9H,6-8H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.252 g/mol  logS: -0.09054  SlogP: -0.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776662  Sterimol/B1: 3.44867  Sterimol/B2: 3.54511  Sterimol/B3: 3.83597
  Sterimol/B4: 4.85161  Sterimol/L: 14.3541 
 
 Surface and Volume Properties
  Accessible surface: 465.317  Positive charged surface: 366.587  Negative charged surface: 98.7301  Volume: 237.75
  Hydrophobic surface: 310.942  Hydrophilic surface: 154.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02225844
NCID-ZINC01564120