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PUBCHEM-ZINC02047479

 MMsINC code: MMs02865403
Type: Ionized
Formula: C10H12N2O8P-3
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNOCC(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/p-3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.186 g/mol  logS: -0.08566  SlogP: -3.46808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613074  Sterimol/B1: 2.55312  Sterimol/B2: 2.89288  Sterimol/B3: 3.13339
  Sterimol/B4: 9.48221  Sterimol/L: 14.1212 
 
 Surface and Volume Properties
  Accessible surface: 519.37  Positive charged surface: 244.499  Negative charged surface: 274.871  Volume: 247
  Hydrophobic surface: 193.363  Hydrophilic surface: 326.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02865402
PUBCHEM-ZINC02047479