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MMsINC code: MMs03204769

Type: Tautomer
Formula: C₂₁H₂₀O₄

SMILES:

Oc1ccc(cc1)C\C=C\C(=O)CC(=O)\C=C\Cc1ccc(O)cc1

InChI:

InChI=1/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1+,6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3774 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -4.70854	SlogP: 3.52364	Reactive groups: 1

Topological Properties
Globularity: 0.0416453	Sterimol/B1: 2.86386	Sterimol/B2: 3.00056	Sterimol/B3: 4.36365
Sterimol/B4: 5.14941	Sterimol/L: 22.2502

Surface and Volume Properties
Accessible surface: 654.909	Positive charged surface: 404.433	Negative charged surface: 250.476	Volume: 333.625
Hydrophobic surface: 470.97	Hydrophilic surface: 183.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03204768
PUBCHEM-ZINC05117176