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PUBCHEM-ZINC03871325

 MMsINC code: MMs03080381
Type: Ionized
Formula: C11H15N2O8P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(=O)[O-])CO)(=O)([O-])[O-
]
InChI:   InChI=1/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/p-2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-30.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.221 g/mol  logS: 0.21426  SlogP: -5.06498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117181  Sterimol/B1: 2.63431  Sterimol/B2: 4.06787  Sterimol/B3: 4.25492
  Sterimol/B4: 7.89391  Sterimol/L: 12.9876 
 
 Surface and Volume Properties
  Accessible surface: 496.898  Positive charged surface: 263.101  Negative charged surface: 233.798  Volume: 264.25
  Hydrophobic surface: 203.988  Hydrophilic surface: 292.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 2
  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: 0
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MMs03080380
PUBCHEM-ZINC03871325