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IBS-ZINC04089172

 MMsINC code: MMs01880000
Type: Ionized
Formula: C7H13NO6P-
SMILES:   P(O)(=O)(CC(CCC(=O)[O-])C(=O)[O-])C[NH3+]
InChI:   InChI=1/C7H14NO6P/c8-4-15(13,14)3-5(7(11)12)1-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-16.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.156 g/mol  logS: 1.26314  SlogP: -4.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747129  Sterimol/B1: 2.56295  Sterimol/B2: 3.07672  Sterimol/B3: 4.23781
  Sterimol/B4: 4.58717  Sterimol/L: 13.4942 
 
 Surface and Volume Properties
  Accessible surface: 419.448  Positive charged surface: 238.843  Negative charged surface: 180.605  Volume: 192.125
  Hydrophobic surface: 124.849  Hydrophilic surface: 294.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01879999
IBS-ZINC04089172