MMsINC Database Search


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

MMsINC code: MMs02120680

Type: Neutral
Formula: C₁₁H₁₂FNO

SMILES:

FCCCOc1ccc(cc1)CC#N

InChI:

InChI=1/C11H12FNO/c12-7-1-9-14-11-4-2-10(3-5-11)6-8-13/h2-5H,1,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2945 kcal/mol

Physical Properties
Molecular Weight: 193.221 g/mol	logS: -2.37312	SlogP: 2.49105	Reactive groups: 1

Topological Properties
Globularity: 0.0412413	Sterimol/B1: 2.3085	Sterimol/B2: 2.877	Sterimol/B3: 4.10164
Sterimol/B4: 4.83338	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 422.871	Positive charged surface: 260.655	Negative charged surface: 162.216	Volume: 191.625
Hydrophobic surface: 301.473	Hydrophilic surface: 121.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.