MMsINC Database Search


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MMsINC code: MMs00434224

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C(\C(=O)N)/C#N)-c1cccc(C(O)=O)c1C

InChI:

InChI=1/C16H12N2O4/c1-9-12(3-2-4-13(9)16(20)21)14-6-5-11(22-14)7-10(8-17)15(18)19/h2-7H,1H3,(H2,18,19)(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.249 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -5.11985	SlogP: 2.3455	Reactive groups: 1

Topological Properties
Globularity: 0.0634241	Sterimol/B1: 2.23959	Sterimol/B2: 3.30268	Sterimol/B3: 4.35785
Sterimol/B4: 6.07094	Sterimol/L: 14.602

Surface and Volume Properties
Accessible surface: 501.544	Positive charged surface: 276.918	Negative charged surface: 224.626	Volume: 269.375
Hydrophobic surface: 268.346	Hydrophilic surface: 233.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00434225
ASINEX-ZINC05006715