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PUBCHEM-ZINC03645626

 MMsINC code: MMs03032691
Type: Neutral
Formula: C11H15N2O8P
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)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=8.95421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.221 g/mol  logS: 0.7759  SlogP: -1.24358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139839  Sterimol/B1: 2.53481  Sterimol/B2: 4.08812  Sterimol/B3: 5.15135
  Sterimol/B4: 6.39878  Sterimol/L: 14.9271 
 
 Surface and Volume Properties
  Accessible surface: 535.244  Positive charged surface: 335.674  Negative charged surface: 199.57  Volume: 267.75
  Hydrophobic surface: 205.433  Hydrophilic surface: 329.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03032692
PUBCHEM-ZINC03645626