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IBS-ZINC04089174

 MMsINC code: MMs01880002
Type: Ionized
Formula: C7H12NO6P-2
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-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.148 g/mol  logS: 1.19162  SlogP: -5.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205969  Sterimol/B1: 2.52851  Sterimol/B2: 4.03609  Sterimol/B3: 5.03569
  Sterimol/B4: 5.81931  Sterimol/L: 10.3957 
 
 Surface and Volume Properties
  Accessible surface: 381.333  Positive charged surface: 189.832  Negative charged surface: 191.501  Volume: 186.125
  Hydrophobic surface: 110.337  Hydrophilic surface: 270.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs01880001
IBS-ZINC04089174