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ASINEX-ZINC01743434

 MMsINC code: MMs00256049
Type: Neutral
Formula: C11H16NO6P
SMILES:   P(OCC)(OCC)(=O)C(O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-6-5-7-10(8-9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.224 g/mol  logS: -2.50212  SlogP: 1.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111388  Sterimol/B1: 2.07695  Sterimol/B2: 3.25873  Sterimol/B3: 4.07072
  Sterimol/B4: 7.65708  Sterimol/L: 14.5989 
 
 Surface and Volume Properties
  Accessible surface: 508.768  Positive charged surface: 282.72  Negative charged surface: 226.049  Volume: 252
  Hydrophobic surface: 312.395  Hydrophilic surface: 196.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.