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MMsINC code: MMs03911723

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C(/O)\NC(C)C

InChI:

InChI=1/C13H16N2O4/c1-8(2)14-11(16)7-12(17)15-10-6-4-3-5-9(10)13(18)19/h3-8,14,16H,1-2H3,(H,15,17)(H,18,19)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.222 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.21359	SlogP: 1.7207	Reactive groups: 0

Topological Properties
Globularity: 0.026655	Sterimol/B1: 2.21689	Sterimol/B2: 3.72292	Sterimol/B3: 4.05337
Sterimol/B4: 5.77741	Sterimol/L: 15.4618

Surface and Volume Properties
Accessible surface: 498.982	Positive charged surface: 320.776	Negative charged surface: 178.205	Volume: 246.75
Hydrophobic surface: 302.476	Hydrophilic surface: 196.506

Pharmacophoric Properties
Hydrogen bond donors: 5	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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