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MMsINC code: MMs01889485

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.769 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.98108	SlogP: 6.1718	Reactive groups: 0

Topological Properties
Globularity: 0.0543319	Sterimol/B1: 2.68311	Sterimol/B2: 4.83828	Sterimol/B3: 5.06754
Sterimol/B4: 5.14166	Sterimol/L: 20.6263

Surface and Volume Properties
Accessible surface: 684.704	Positive charged surface: 408.704	Negative charged surface: 271.068	Volume: 389.5
Hydrophobic surface: 451.476	Hydrophilic surface: 233.228

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01889486
IBS-ZINC04728577