MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00100939

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)CCC(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C11H12N2O4/c12-11(17)7-3-1-2-4-8(7)13-9(14)5-6-10(15)16/h1-4H,5-6H2,(H2,12,17)(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2575 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.59877	SlogP: 0.5888	Reactive groups: 0

Topological Properties
Globularity: 0.0157701	Sterimol/B1: 2.75126	Sterimol/B2: 2.80851	Sterimol/B3: 3.24398
Sterimol/B4: 6.50614	Sterimol/L: 14.2278

Surface and Volume Properties
Accessible surface: 441.536	Positive charged surface: 270.724	Negative charged surface: 170.811	Volume: 210.625
Hydrophobic surface: 218.222	Hydrophilic surface: 223.314

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

MMs00100940
ASINEX-ZINC00257204