MMsINC Database Search


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

MMsINC code: MMs00793873

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)C2CC2)c(NC(=O)C2CC2)cc1

InChI:

InChI=1/C15H16N2O4/c18-13(8-1-2-8)16-11-6-5-10(15(20)21)7-12(11)17-14(19)9-3-4-9/h5-9H,1-4H2,(H,16,18)(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4457 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.37618	SlogP: 2.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0468417	Sterimol/B1: 2.95317	Sterimol/B2: 3.60667	Sterimol/B3: 4.07778
Sterimol/B4: 9.04431	Sterimol/L: 13.996

Surface and Volume Properties
Accessible surface: 543.018	Positive charged surface: 332.068	Negative charged surface: 210.95	Volume: 270
Hydrophobic surface: 293.448	Hydrophilic surface: 249.57

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

MMs00793874
CHEMBRIDGE-ZINC04825420