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PUBCHEM-ZINC04098685

MMsINC code: MMs03091174

Type: Neutral
Formula: C16H12O5
SMILES:   Oc1c2c(cc(O)c1COC)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.267 g/mol  logS: -3.2773  SlogP: 2.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191486  Sterimol/B1: 2.50293  Sterimol/B2: 3.31675  Sterimol/B3: 3.34318
  Sterimol/B4: 5.47459  Sterimol/L: 15.4323 
 
 Surface and Volume Properties
  Accessible surface: 482.515  Positive charged surface: 312.435  Negative charged surface: 170.08  Volume: 252.5
  Hydrophobic surface: 331.851  Hydrophilic surface: 150.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.