MMsINC Database Search


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

MMsINC code: MMs01224120

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

OC(=O)c1c2c(nc(C(O)=O)c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H11NO4/c19-16(20)14-11-8-4-5-9-12(11)18-15(17(21)22)13(14)10-6-2-1-3-7-10/h1-9H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7876 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -4.49152	SlogP: 3.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0766335	Sterimol/B1: 3.3816	Sterimol/B2: 3.39102	Sterimol/B3: 4.42316
Sterimol/B4: 6.55897	Sterimol/L: 14.2214

Surface and Volume Properties
Accessible surface: 489.104	Positive charged surface: 267.719	Negative charged surface: 214.48	Volume: 261.625
Hydrophobic surface: 311.819	Hydrophilic surface: 177.285

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01224121
ENAMINE-ZINC00102640