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IBS-ZINC04089922

 MMsINC code: MMs01880255
Type: Ionized
Formula: C8H17NO4P-
SMILES:   P(=O)([O-])(CC(CC(C)C)C(=O)[O-])C[NH3+]
InChI:   InChI=1/C8H18NO4P/c1-6(2)3-7(8(10)11)4-14(12,13)5-9/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.201 g/mol  logS: -0.34127  SlogP: -2.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124151  Sterimol/B1: 2.49888  Sterimol/B2: 3.77415  Sterimol/B3: 4.32078
  Sterimol/B4: 5.32281  Sterimol/L: 12.0022 
 
 Surface and Volume Properties
  Accessible surface: 409.753  Positive charged surface: 259.563  Negative charged surface: 150.19  Volume: 200.375
  Hydrophobic surface: 192.062  Hydrophilic surface: 217.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs01880254
IBS-ZINC04089922