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PUBCHEM-ZINC03591095

 MMsINC code: MMs03018052
Type: Ionized
Formula: C11H13NO7P-
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.199 g/mol  logS: -2.30026  SlogP: 0.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220981  Sterimol/B1: 2.6288  Sterimol/B2: 3.14933  Sterimol/B3: 3.26223
  Sterimol/B4: 4.90715  Sterimol/L: 18.6718 
 
 Surface and Volume Properties
  Accessible surface: 514.924  Positive charged surface: 244.351  Negative charged surface: 270.574  Volume: 248.125
  Hydrophobic surface: 265.637  Hydrophilic surface: 249.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03018051
PUBCHEM-ZINC03591095