MMsINC Database Search


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

MMsINC code: MMs01706738

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)c1c2c([nH]c1C)cccc2)=O)C

InChI:

InChI=1/C16H14N2O4/c1-9-7-14(22-18-9)16(20)21-8-13(19)15-10(2)17-12-6-4-3-5-11(12)15/h3-7,17H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4388 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -3.58181	SlogP: 2.81244	Reactive groups: 0

Topological Properties
Globularity: 0.0306207	Sterimol/B1: 3.55946	Sterimol/B2: 3.60517	Sterimol/B3: 4.73465
Sterimol/B4: 5.72646	Sterimol/L: 17.5413

Surface and Volume Properties
Accessible surface: 552.438	Positive charged surface: 293.444	Negative charged surface: 254.23	Volume: 275
Hydrophobic surface: 423.674	Hydrophilic surface: 128.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.