MMsINC Database Search


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

MMsINC code: MMs00006213

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cccc(OC)c1C#N

InChI:

InChI=1/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9925 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.83657	SlogP: 1.57548	Reactive groups: 0

Topological Properties
Globularity: 0.0220512	Sterimol/B1: 2.37359	Sterimol/B2: 2.37671	Sterimol/B3: 4.52194
Sterimol/B4: 5.33331	Sterimol/L: 11.876

Surface and Volume Properties
Accessible surface: 364.085	Positive charged surface: 256.964	Negative charged surface: 107.12	Volume: 162.5
Hydrophobic surface: 278.174	Hydrophilic surface: 85.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.