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ASINEX-ZINC04256349

 MMsINC code: MMs00321945
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C(CO)C(O)CC1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O5/c14-6-10-9(15)5-11(18-10)12-7-1-3-8(4-2-7)13(16)17/h1-4,9-12,14-15H,5-6H2/t9-,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -1.94047  SlogP: 0.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870026  Sterimol/B1: 2.23799  Sterimol/B2: 2.72656  Sterimol/B3: 4.22946
  Sterimol/B4: 5.618  Sterimol/L: 14.5407 
 
 Surface and Volume Properties
  Accessible surface: 471.061  Positive charged surface: 275.917  Negative charged surface: 195.144  Volume: 222.75
  Hydrophobic surface: 264.857  Hydrophilic surface: 206.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.