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PUBCHEM-ZINC05650881

 MMsINC code: MMs03337182
Type: Neutral
Formula: C11H16NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)C(C)C
InChI:   InChI=1/C11H16NO5P/c1-4-16-18(15,9(2)3)17-11-7-5-10(6-8-11)12(13)14/h5-9H,4H2,1-3H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.225 g/mol  logS: -3.08532  SlogP: 2.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128799  Sterimol/B1: 1.969  Sterimol/B2: 2.94027  Sterimol/B3: 4.14132
  Sterimol/B4: 7.46247  Sterimol/L: 13.6147 
 
 Surface and Volume Properties
  Accessible surface: 477.491  Positive charged surface: 270.425  Negative charged surface: 207.065  Volume: 241.5
  Hydrophobic surface: 311.798  Hydrophilic surface: 165.693
 
 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.