MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03204768

Type: Neutral
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)=62.5404 kcal/mol

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

Topological Properties
Globularity: 0.0363802	Sterimol/B1: 2.6053	Sterimol/B2: 3.09622	Sterimol/B3: 4.2265
Sterimol/B4: 5.08295	Sterimol/L: 22.4246

Surface and Volume Properties
Accessible surface: 654.005	Positive charged surface: 397.366	Negative charged surface: 256.639	Volume: 335.875
Hydrophobic surface: 474.805	Hydrophilic surface: 179.2

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:

Ions/Tautomers related molecules

MMs03204769
PUBCHEM-ZINC05117176