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PUBCHEM-ZINC05974011

 MMsINC code: MMs03469573
Type: Tautomer
Formula: C14H10O8
SMILES:   OC(=O)/C(/O)=C\C(=O)c1cc(ccc1)C(=O)\C=C(\O)/C(O)=O
InChI:   InChI=1/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b11-5+,12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.226 g/mol  logS: -2.34618  SlogP: 1.105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00663343  Sterimol/B1: 2.56518  Sterimol/B2: 2.91004  Sterimol/B3: 2.91336
  Sterimol/B4: 7.27229  Sterimol/L: 16.3778 
 
 Surface and Volume Properties
  Accessible surface: 506.252  Positive charged surface: 255.549  Negative charged surface: 250.703  Volume: 250.125
  Hydrophobic surface: 195.807  Hydrophilic surface: 310.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs03469569
PUBCHEM-ZINC05974011