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PUBCHEM-ZINC05132550

 MMsINC code: MMs03207507
Type: Neutral
Formula: C15H18O6
SMILES:   O1C(\C=C\C(=O)C(O)C)C(OC(=O)\C(=C/C)\C)C=CC1=O
InChI:   InChI=1/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5+,9-4-/t10-,12+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.303 g/mol  logS: -2.86696  SlogP: 0.8521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125652  Sterimol/B1: 2.00218  Sterimol/B2: 2.29552  Sterimol/B3: 5.49751
  Sterimol/B4: 8.88477  Sterimol/L: 14.3574 
 
 Surface and Volume Properties
  Accessible surface: 553.881  Positive charged surface: 323.382  Negative charged surface: 230.499  Volume: 278.375
  Hydrophobic surface: 335.362  Hydrophilic surface: 218.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.