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MMsINC code: MMs00434225

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

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)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2995 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -5.3803	SlogP: 1.0108	Reactive groups: 1

Topological Properties
Globularity: 0.118738	Sterimol/B1: 2.26818	Sterimol/B2: 3.86414	Sterimol/B3: 5.7014
Sterimol/B4: 5.84243	Sterimol/L: 15.0406

Surface and Volume Properties
Accessible surface: 515.64	Positive charged surface: 253.961	Negative charged surface: 261.679	Volume: 269.125
Hydrophobic surface: 277.618	Hydrophilic surface: 238.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00434224
ASINEX-ZINC05006715