MMsINC Database Search


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MMsINC code: MMs00177043

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1cccc1C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C20H18N2O4/c1-12(23)17-18(16-7-4-10-26-16)22(20(25)19(17)24)9-8-13-11-21-15-6-3-2-5-14(13)15/h2-7,10-11,18,21,24H,8-9H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9843 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.9729	SlogP: 3.38347	Reactive groups: 1

Topological Properties
Globularity: 0.058616	Sterimol/B1: 2.55036	Sterimol/B2: 4.97142	Sterimol/B3: 5.2184
Sterimol/B4: 5.82833	Sterimol/L: 16.5626

Surface and Volume Properties
Accessible surface: 569.129	Positive charged surface: 321.33	Negative charged surface: 243.364	Volume: 326.625
Hydrophobic surface: 404.722	Hydrophilic surface: 164.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00177044
ASINEX-ZINC00813582