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PUBCHEM-ZINC03645626

 MMsINC code: MMs03032692
Type: Ionized
Formula: C11H14N2O8P-
SMILES:   P(OCc1cnc(C)c(O)c1C=O)(O)(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C11H15N2O8P/c1-6-10(16)8(3-14)7(2-12-6)5-21-22(19,20)13-9(4-15)11(17)18/h2-3,9,15-16H,4-5H2,1H3,(H,17,18)(H2,13,19,20)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-34.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.213 g/mol  logS: 0.51545  SlogP: -2.57828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700541  Sterimol/B1: 2.76185  Sterimol/B2: 2.94468  Sterimol/B3: 5.35421
  Sterimol/B4: 6.04875  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 508.106  Positive charged surface: 297.185  Negative charged surface: 210.921  Volume: 262.875
  Hydrophobic surface: 212.839  Hydrophilic surface: 295.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  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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MMs03032691
PUBCHEM-ZINC03645626