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ACROSORGANICS-ZINC02569990

 MMsINC code: MMs00014617
Type: Ionized
Formula: C7H19NO3P+
SMILES:   P(OCC)(OCC)(=O)CCC[NH3+]
InChI:   InChI=1/C7H18NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.207 g/mol  logS: -0.13454  SlogP: -0.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911998  Sterimol/B1: 2.2054  Sterimol/B2: 2.56911  Sterimol/B3: 4.30568
  Sterimol/B4: 8.58531  Sterimol/L: 12.4694 
 
 Surface and Volume Properties
  Accessible surface: 447.23  Positive charged surface: 364.622  Negative charged surface: 82.608  Volume: 196
  Hydrophobic surface: 288.903  Hydrophilic surface: 158.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00014616
ACROSORGANICS-ZINC02569990