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MMsINC code: MMs01889486

Type: Ionized
Formula: C₂₆H₂₀O₄-2

SMILES:

O=C([O-])c1cc(ccc1-c1ccc(cc1)-c1ccc(cc1C(=O)[O-])C1CC1)C1CC1

InChI:

InChI=1/C26H22O4/c27-25(28)23-13-19(15-1-2-15)9-11-21(23)17-5-7-18(8-6-17)22-12-10-20(16-3-4-16)14-24(22)26(29)30/h5-16H,1-4H2,(H,27,28)(H,29,30)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.753 kcal/mol

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -9.50198	SlogP: 3.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0251109	Sterimol/B1: 2.41329	Sterimol/B2: 4.26832	Sterimol/B3: 4.71425
Sterimol/B4: 5.81111	Sterimol/L: 21.0617

Surface and Volume Properties
Accessible surface: 697.346	Positive charged surface: 333.063	Negative charged surface: 359.827	Volume: 390.25
Hydrophobic surface: 458.66	Hydrophilic surface: 238.686

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:

MMs01889485
IBS-ZINC04728577