MMsINC Database Search


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

MMsINC code: MMs02598913

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1Nc1ccccc1

InChI:

InChI=1/C17H12N2O4/c20-16(21)10-6-7-14-12(8-10)15(13(9-18-14)17(22)23)19-11-4-2-1-3-5-11/h1-9H,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2645 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -3.53254	SlogP: 3.3748	Reactive groups: 0

Topological Properties
Globularity: 0.144517	Sterimol/B1: 2.45755	Sterimol/B2: 3.14505	Sterimol/B3: 4.72123
Sterimol/B4: 8.31269	Sterimol/L: 11.9733

Surface and Volume Properties
Accessible surface: 515.324	Positive charged surface: 300.805	Negative charged surface: 211.445	Volume: 275.75
Hydrophobic surface: 303.526	Hydrophilic surface: 211.798

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02598914
OTAVA-ZINC05510772