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IBS-ZINC04089177

 MMsINC code: MMs01880004
Type: Neutral
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.6506 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: 0.0747291  Sterimol/B1: 2.56305  Sterimol/B2: 3.07667  Sterimol/B3: 4.23743
  Sterimol/B4: 4.58709  Sterimol/L: 13.495 
 
 Surface and Volume Properties
  Accessible surface: 418.52  Positive charged surface: 238.134  Negative charged surface: 180.387  Volume: 192.25
  Hydrophobic surface: 124.563  Hydrophilic surface: 293.957
 
 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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Ions/Tautomers related molecules: no related molecules available.