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IBS-ZINC01530487

 MMsINC code: MMs01771333
Type: Neutral
Formula: C10H14NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=O
InChI:   InChI=1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.197 g/mol  logS: -3.01267  SlogP: 2.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483821  Sterimol/B1: 2.61879  Sterimol/B2: 2.93371  Sterimol/B3: 3.37804
  Sterimol/B4: 6.96045  Sterimol/L: 15.0938 
 
 Surface and Volume Properties
  Accessible surface: 483.342  Positive charged surface: 255.851  Negative charged surface: 227.491  Volume: 235.75
  Hydrophobic surface: 302.318  Hydrophilic surface: 181.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.