MMsINC Database Search


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

MMsINC code: MMs02109236

Type: Neutral
Formula: C₁₁H₁₁FO

SMILES:

Fc1ccc(cc1)C1CC1C(=O)C

InChI:

InChI=1/C11H11FO/c1-7(13)10-6-11(10)8-2-4-9(12)5-3-8/h2-5,10-11H,6H2,1H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8955 kcal/mol

Physical Properties
Molecular Weight: 178.206 g/mol	logS: -2.03525	SlogP: 2.5182	Reactive groups: 0

Topological Properties
Globularity: 0.127346	Sterimol/B1: 2.2716	Sterimol/B2: 3.22683	Sterimol/B3: 4.15392
Sterimol/B4: 4.41607	Sterimol/L: 12.5341

Surface and Volume Properties
Accessible surface: 383.506	Positive charged surface: 201.484	Negative charged surface: 182.022	Volume: 177.125
Hydrophobic surface: 328.659	Hydrophilic surface: 54.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.