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MMsINC code: MMs00098811

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O1CCCC1CNC(=O)\C(=C/c1ccc(cc1)C(=O)[O-])\C#N

InChI:

InChI=1/C16H16N2O4/c17-9-13(15(19)18-10-14-2-1-7-22-14)8-11-3-5-12(6-4-11)16(20)21/h3-6,8,14H,1-2,7,10H2,(H,18,19)(H,20,21)/p-1/b13-8-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5333 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -3.34866	SlogP: 0.252284	Reactive groups: 0

Topological Properties
Globularity: 0.126896	Sterimol/B1: 2.47519	Sterimol/B2: 4.95674	Sterimol/B3: 5.49485
Sterimol/B4: 6.67806	Sterimol/L: 13.7377

Surface and Volume Properties
Accessible surface: 549.166	Positive charged surface: 314.922	Negative charged surface: 234.244	Volume: 281.5
Hydrophobic surface: 336.027	Hydrophilic surface: 213.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00098810
ASINEX-ZINC00247434