MMsINC Database Search


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MMsINC code: MMs02175335

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C\C(=C/c2cc(OC)c(O)cc2)\C(=O)/C(/C1)=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C21H20O6/c1-25-19-9-13(3-5-17(19)22)7-15-11-27-12-16(21(15)24)8-14-4-6-18(23)20(10-14)26-2/h3-10,22-23H,11-12H2,1-2H3/b15-7+,16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.427 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.15685	SlogP: 3.1813	Reactive groups: 1

Topological Properties
Globularity: 0.0528661	Sterimol/B1: 2.24582	Sterimol/B2: 3.33615	Sterimol/B3: 5.16898
Sterimol/B4: 7.1781	Sterimol/L: 17.8193

Surface and Volume Properties
Accessible surface: 634.868	Positive charged surface: 433.261	Negative charged surface: 201.607	Volume: 342.625
Hydrophobic surface: 451.462	Hydrophilic surface: 183.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.