MMsINC Database Search


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

MMsINC code: MMs00654021

Type: Neutral
Formula: C₁₃H₁₂FNO₂

SMILES:

Fc1cc(C)c(NC(=O)c2ccoc2C)cc1

InChI:

InChI=1/C13H12FNO2/c1-8-7-10(14)3-4-12(8)15-13(16)11-5-6-17-9(11)2/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4528 kcal/mol

Physical Properties
Molecular Weight: 233.242 g/mol	logS: -3.72236	SlogP: 3.28784	Reactive groups: 0

Topological Properties
Globularity: 0.0298827	Sterimol/B1: 2.05905	Sterimol/B2: 2.62335	Sterimol/B3: 2.97258
Sterimol/B4: 6.68991	Sterimol/L: 12.9172

Surface and Volume Properties
Accessible surface: 442.13	Positive charged surface: 221.028	Negative charged surface: 221.102	Volume: 218.75
Hydrophobic surface: 406.859	Hydrophilic surface: 35.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.