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MMsINC code: MMs02358062

Type: Ionized
Formula: C₂₀H₁₈O₄-2

SMILES:

O=C([O-])c1ccccc1/C(=C(\C(=O)[O-])/c1ccccc1)/CCCC

InChI:

InChI=1/C20H20O4/c1-2-3-11-16(15-12-7-8-13-17(15)19(21)22)18(20(23)24)14-9-5-4-6-10-14/h4-10,12-13H,2-3,11H2,1H3,(H,21,22)(H,23,24)/p-2/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9017 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.00395	SlogP: 1.901	Reactive groups: 0

Topological Properties
Globularity: 0.230424	Sterimol/B1: 4.16986	Sterimol/B2: 4.70729	Sterimol/B3: 4.95977
Sterimol/B4: 6.45171	Sterimol/L: 14.9239

Surface and Volume Properties
Accessible surface: 554.667	Positive charged surface: 303.984	Negative charged surface: 250.683	Volume: 320.875
Hydrophobic surface: 410.169	Hydrophilic surface: 144.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02358061
NCID-ZINC01736756