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MMsINC code: MMs02178546

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(=O)CNc1cc(NCC(O)=O)ccc1

InChI:

InChI=1/C10H12N2O4/c13-9(14)5-11-7-2-1-3-8(4-7)12-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1703 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.96948	SlogP: 0.6796	Reactive groups: 0

Topological Properties
Globularity: 0.00840977	Sterimol/B1: 2.37466	Sterimol/B2: 2.37545	Sterimol/B3: 2.56479
Sterimol/B4: 5.95169	Sterimol/L: 16.2016

Surface and Volume Properties
Accessible surface: 440.465	Positive charged surface: 269.609	Negative charged surface: 170.856	Volume: 201.75
Hydrophobic surface: 195.8	Hydrophilic surface: 244.665

Pharmacophoric Properties
Hydrogen bond donors: 6	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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Ions/Tautomers related molecules

MMs02178547
MDPI-ZINC03845248