MMsINC Database Search


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

MMsINC code: MMs00275975

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C(OCCNC(=O)c1cccnc1)=O

InChI:

InChI=1/C16H16N2O4/c1-21-14-6-2-4-12(10-14)16(20)22-9-8-18-15(19)13-5-3-7-17-11-13/h2-7,10-11H,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2256 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.49932	SlogP: 1.677	Reactive groups: 0

Topological Properties
Globularity: 0.0426725	Sterimol/B1: 2.85986	Sterimol/B2: 3.75761	Sterimol/B3: 3.88913
Sterimol/B4: 6.44402	Sterimol/L: 17.9242

Surface and Volume Properties
Accessible surface: 569.325	Positive charged surface: 394.274	Negative charged surface: 175.051	Volume: 282.25
Hydrophobic surface: 465.711	Hydrophilic surface: 103.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.