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PUBCHEM-ZINC00435584

 MMsINC code: MMs02683326
Type: Neutral
Formula: C12H11NO5
SMILES:   o1nc(-c2cc(OC)c(O)cc2)c(c1)C(OC)=O
InChI:   InChI=1/C12H11NO5/c1-16-10-5-7(3-4-9(10)14)11-8(6-18-13-11)12(15)17-2/h3-6,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.222 g/mol  logS: -2.49657  SlogP: 1.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563108  Sterimol/B1: 2.402  Sterimol/B2: 3.73204  Sterimol/B3: 3.74201
  Sterimol/B4: 5.79176  Sterimol/L: 14.1149 
 
 Surface and Volume Properties
  Accessible surface: 460.604  Positive charged surface: 300.15  Negative charged surface: 160.454  Volume: 219
  Hydrophobic surface: 345.453  Hydrophilic surface: 115.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.