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PUBCHEM-ZINC00407914

 MMsINC code: MMs02677659
Type: Neutral
Formula: C15H11NO5
SMILES:   O1c2c(ccc(OC(=O)C)c2)C(=O)C(c2nocc2)=C1C
InChI:   InChI=1/C15H11NO5/c1-8-14(12-5-6-19-16-12)15(18)11-4-3-10(21-9(2)17)7-13(11)20-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -3.71823  SlogP: 2.6062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0168463  Sterimol/B1: 2.35908  Sterimol/B2: 2.42634  Sterimol/B3: 3.35061
  Sterimol/B4: 7.06943  Sterimol/L: 16.3932 
 
 Surface and Volume Properties
  Accessible surface: 483.902  Positive charged surface: 249.585  Negative charged surface: 234.317  Volume: 249.875
  Hydrophobic surface: 395.816  Hydrophilic surface: 88.086
 
 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.