MMsINC Database Search


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

MMsINC code: MMs02139014

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)c1ccccc1-n1cccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7628 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -1.51537	SlogP: 2.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0835011	Sterimol/B1: 3.10886	Sterimol/B2: 3.11852	Sterimol/B3: 3.58261
Sterimol/B4: 5.88754	Sterimol/L: 11.2109

Surface and Volume Properties
Accessible surface: 376.236	Positive charged surface: 208.128	Negative charged surface: 168.108	Volume: 179.75
Hydrophobic surface: 273.489	Hydrophilic surface: 102.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02139015
MAYBRIDGE-ZINC00139049