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MMsINC code: MMs03204770

Type: Tautomer
Formula: C₂₁H₂₀O₄

SMILES:

Oc1ccc(cc1)C\C=C\C(=O)\C=C(\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/h1-2,5-15,22-24H,3-4H2/b5-1+,6-2+,20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9753 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -4.67517	SlogP: 4.00634	Reactive groups: 1

Topological Properties
Globularity: 0.0528281	Sterimol/B1: 3.4492	Sterimol/B2: 4.27627	Sterimol/B3: 5.06596
Sterimol/B4: 5.33279	Sterimol/L: 18.6628

Surface and Volume Properties
Accessible surface: 652.967	Positive charged surface: 398.99	Negative charged surface: 253.976	Volume: 333.25
Hydrophobic surface: 466.379	Hydrophilic surface: 186.588

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs03204768
PUBCHEM-ZINC05117176