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PUBCHEM-ZINC06406415

MMsINC code: MMs03710126

Type: Neutral
Formula: C20H20O6
SMILES:   O(C)c1ccc(cc1COc1ccc(cc1)CC(OC)=O)\C=C\C(O)=O
InChI:   InChI=1/C20H20O6/c1-24-18-9-5-14(6-10-19(21)22)11-16(18)13-26-17-7-3-15(4-8-17)12-20(23)25-2/h3-11H,12-13H2,1-2H3,(H,21,22)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.374 g/mol  logS: -4.17196  SlogP: 3.35387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305853  Sterimol/B1: 2.40871  Sterimol/B2: 3.44384  Sterimol/B3: 3.44812
  Sterimol/B4: 10.3635  Sterimol/L: 20.4337 
 
 Surface and Volume Properties
  Accessible surface: 663.646  Positive charged surface: 439.637  Negative charged surface: 224.009  Volume: 337.25
  Hydrophobic surface: 514.527  Hydrophilic surface: 149.119
 
 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


MMs03710127
PUBCHEM-ZINC06406415