MMsINC Database Search


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

MMsINC code: MMs01690960

Type: Neutral
Formula: C₁₀H₁₀FNO

SMILES:

Fc1ccc(OCCCC#N)cc1

InChI:

InChI=1/C10H10FNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5816 kcal/mol

Physical Properties
Molecular Weight: 179.194 g/mol	logS: -2.1913	SlogP: 2.50828	Reactive groups: 0

Topological Properties
Globularity: 0.0215193	Sterimol/B1: 2.37412	Sterimol/B2: 2.37603	Sterimol/B3: 2.54225
Sterimol/B4: 5.25433	Sterimol/L: 14.4704

Surface and Volume Properties
Accessible surface: 393.185	Positive charged surface: 228.98	Negative charged surface: 164.204	Volume: 173.75
Hydrophobic surface: 305.402	Hydrophilic surface: 87.783

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.