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IBS-ZINC02138811

 MMsINC code: MMs01794434
Type: Ionized
Formula: C8H17NO4P-
SMILES:   P(=O)([O-])(C([NH3+])C(C)C)CC(C(=O)[O-])C
InChI:   InChI=1/C8H18NO4P/c1-5(2)7(9)14(12,13)4-6(3)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=3.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.201 g/mol  logS: 0.29841  SlogP: -2.8354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104495  Sterimol/B1: 3.31586  Sterimol/B2: 3.73495  Sterimol/B3: 4.15352
  Sterimol/B4: 4.2377  Sterimol/L: 12.6057 
 
 Surface and Volume Properties
  Accessible surface: 414.9  Positive charged surface: 251.052  Negative charged surface: 163.848  Volume: 201.875
  Hydrophobic surface: 184.42  Hydrophilic surface: 230.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01794433
IBS-ZINC02138811