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ALFAAESAR-ZINC00056870

 MMsINC code: MMs00019342
Type: Neutral
Formula: C9H11NO5
SMILES:   O(C)c1cc(CO)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -2.04689  SlogP: 1.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331267  Sterimol/B1: 2.3734  Sterimol/B2: 2.38254  Sterimol/B3: 2.52168
  Sterimol/B4: 8.98826  Sterimol/L: 11.9477 
 
 Surface and Volume Properties
  Accessible surface: 400.745  Positive charged surface: 278.15  Negative charged surface: 122.595  Volume: 185.125
  Hydrophobic surface: 260.587  Hydrophilic surface: 140.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.