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MMsINC code: MMs00322027

Type: Neutral
Formula: C₂₆H₁₉NO₄

SMILES:

O1C(=CC(C=C1c1ccccc1)=C(NC(=O)c1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C26H19NO4/c28-25(20-14-8-3-9-15-20)27-24(26(29)30)21-16-22(18-10-4-1-5-11-18)31-23(17-21)19-12-6-2-7-13-19/h1-17H,(H,27,28)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.713 kcal/mol

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -7.27626	SlogP: 4.8675	Reactive groups: 0

Topological Properties
Globularity: 0.00743298	Sterimol/B1: 2.24162	Sterimol/B2: 3.47309	Sterimol/B3: 3.50224
Sterimol/B4: 10.5183	Sterimol/L: 18.5007

Surface and Volume Properties
Accessible surface: 693.801	Positive charged surface: 332.924	Negative charged surface: 355.568	Volume: 390.5
Hydrophobic surface: 589.09	Hydrophilic surface: 104.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00322028
ASINEX-ZINC04257922