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PUBCHEM-ZINC05604866

MMsINC code: MMs03322258

Type: Ionized
Formula: C13H14NO7P-2
SMILES:   P(OCC(O)COC(=O)Cc1c2c([nH]c1)cccc2)(=O)([O-])[O-]
InChI:   InChI=1/C13H16NO7P/c15-10(8-21-22(17,18)19)7-20-13(16)5-9-6-14-12-4-2-1-3-11(9)12/h1-4,6,10,14-15H,5,7-8H2,(H2,17,18,19)/p-2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.82909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.229 g/mol  logS: -1.64352  SlogP: -1.61043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386098  Sterimol/B1: 2.56993  Sterimol/B2: 3.16117  Sterimol/B3: 3.42014
  Sterimol/B4: 6.89403  Sterimol/L: 17.935 
 
 Surface and Volume Properties
  Accessible surface: 546.685  Positive charged surface: 278.15  Negative charged surface: 264.994  Volume: 269.5
  Hydrophobic surface: 313.607  Hydrophilic surface: 233.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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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MMs03322257
PUBCHEM-ZINC05604866