MMsINC Database Search


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

MMsINC code: MMs00139765

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)c1ccc(cc1)Cn1cccc1

InChI:

InChI=1/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4795 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -1.45941	SlogP: 2.501	Reactive groups: 0

Topological Properties
Globularity: 0.124496	Sterimol/B1: 2.19194	Sterimol/B2: 3.2543	Sterimol/B3: 4.16424
Sterimol/B4: 4.87921	Sterimol/L: 12.6722

Surface and Volume Properties
Accessible surface: 414.757	Positive charged surface: 230.671	Negative charged surface: 184.086	Volume: 199
Hydrophobic surface: 277.185	Hydrophilic surface: 137.572

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

MMs00139766
ASINEX-ZINC00563785