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PUBCHEM-ZINC02015924

 MMsINC code: MMs02852142
Type: Neutral
Formula: C10H14NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CC
InChI:   InChI=1/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.198 g/mol  logS: -2.75811  SlogP: 2.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527058  Sterimol/B1: 2.57317  Sterimol/B2: 2.81199  Sterimol/B3: 3.65689
  Sterimol/B4: 6.63399  Sterimol/L: 14.4838 
 
 Surface and Volume Properties
  Accessible surface: 461.336  Positive charged surface: 249.079  Negative charged surface: 212.257  Volume: 226.625
  Hydrophobic surface: 304.398  Hydrophilic surface: 156.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.