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CHEMBLOCK-ZINC01431593

 MMsINC code: MMs00524027
Type: Neutral
Formula: C11H13NO7
SMILES:   O(CC(OC)=O)c1c(OC)cc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C11H13NO7/c1-16-8-4-7(12(14)15)5-9(17-2)11(8)19-6-10(13)18-3/h4-5H,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.225 g/mol  logS: -2.73442  SlogP: 1.1638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358279  Sterimol/B1: 2.35144  Sterimol/B2: 2.77253  Sterimol/B3: 2.81289
  Sterimol/B4: 9.50756  Sterimol/L: 14.7966 
 
 Surface and Volume Properties
  Accessible surface: 502.784  Positive charged surface: 350.03  Negative charged surface: 152.754  Volume: 232.5
  Hydrophobic surface: 352.54  Hydrophilic surface: 150.244
 
 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.