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ALFAAESAR-ZINC00056523

 MMsINC code: MMs00019323
Type: Neutral
Formula: C10H11NO6
SMILES:   O(C)c1cc(C(OC)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.199 g/mol  logS: -2.6576  SlogP: 1.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028101  Sterimol/B1: 2.46484  Sterimol/B2: 2.60741  Sterimol/B3: 2.6368
  Sterimol/B4: 8.95784  Sterimol/L: 13.2982 
 
 Surface and Volume Properties
  Accessible surface: 438.094  Positive charged surface: 311.159  Negative charged surface: 126.935  Volume: 204.625
  Hydrophobic surface: 318.002  Hydrophilic surface: 120.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.