MMsINC Database Search


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

MMsINC code: MMs02078917

Type: Neutral
Formula: C₁₁H₁₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C11H11FN2O2/c1-2-7-13-10(15)11(16)14-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3068 kcal/mol

Physical Properties
Molecular Weight: 222.219 g/mol	logS: -2.55075	SlogP: 1.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0267906	Sterimol/B1: 2.097	Sterimol/B2: 3.62316	Sterimol/B3: 3.73961
Sterimol/B4: 4.12672	Sterimol/L: 15.6024

Surface and Volume Properties
Accessible surface: 447.392	Positive charged surface: 245.807	Negative charged surface: 201.586	Volume: 205.25
Hydrophobic surface: 285.429	Hydrophilic surface: 161.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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.