MMsINC Database Search


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MMsINC code: MMs01903407

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(C1=O)c1ccc(cc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C25H19NO4/c1-16(27)17-12-14-20(15-13-17)26-22(18-8-4-2-5-9-18)21(24(29)25(26)30)23(28)19-10-6-3-7-11-19/h2-15,21-22H,1H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.086 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -5.89707	SlogP: 4.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0955804	Sterimol/B1: 3.00029	Sterimol/B2: 3.65597	Sterimol/B3: 4.03693
Sterimol/B4: 7.85337	Sterimol/L: 19.023

Surface and Volume Properties
Accessible surface: 652.989	Positive charged surface: 324.656	Negative charged surface: 328.333	Volume: 377.5
Hydrophobic surface: 516.801	Hydrophilic surface: 136.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01903411 IBS-ZINC04870607	MMs01903408 IBS-ZINC04870607	MMs01903410 IBS-ZINC04870607
MMs01903409 IBS-ZINC04870607