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MMsINC code: MMs00098810

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

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)/b13-8-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5923 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.08821	SlogP: 1.58698	Reactive groups: 0

Topological Properties
Globularity: 0.047553	Sterimol/B1: 2.49788	Sterimol/B2: 4.37697	Sterimol/B3: 5.15598
Sterimol/B4: 6.29323	Sterimol/L: 15.9025

Surface and Volume Properties
Accessible surface: 549.657	Positive charged surface: 355.134	Negative charged surface: 194.523	Volume: 282.375
Hydrophobic surface: 350.107	Hydrophilic surface: 199.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00098811
ASINEX-ZINC00247434