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MMsINC code: MMs02320287

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)C)c(C)c(NC(=O)C)c1

InChI:

InChI=1/C12H14N2O4/c1-6-10(13-7(2)15)4-9(12(17)18)5-11(6)14-8(3)16/h4-5H,1-3H3,(H,13,15)(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9843 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.93365	SlogP: 1.61002	Reactive groups: 0

Topological Properties
Globularity: 0.034322	Sterimol/B1: 1.969	Sterimol/B2: 2.51932	Sterimol/B3: 3.12889
Sterimol/B4: 8.65947	Sterimol/L: 14.0604

Surface and Volume Properties
Accessible surface: 473.782	Positive charged surface: 283.382	Negative charged surface: 190.4	Volume: 227.25
Hydrophobic surface: 288.122	Hydrophilic surface: 185.66

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02320288
NCID-ZINC01687560