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PUBCHEM-ZINC05859614

 MMsINC code: MMs03421509
Type: Ionized
Formula: C8H21NO4P+
SMILES:   P(OCC[NH+](C)C)(OCC)(OCC)=O
InChI:   InChI=1/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.233 g/mol  logS: -0.39386  SlogP: -0.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172929  Sterimol/B1: 1.969  Sterimol/B2: 3.2993  Sterimol/B3: 4.69423
  Sterimol/B4: 7.614  Sterimol/L: 12.8038 
 
 Surface and Volume Properties
  Accessible surface: 470.053  Positive charged surface: 379.254  Negative charged surface: 90.7992  Volume: 224.25
  Hydrophobic surface: 321.752  Hydrophilic surface: 148.301
 
 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:


MMs03421508
PUBCHEM-ZINC05859614