MMsINC Database Search


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

MMsINC code: MMs02078903

Type: Neutral
Formula: C₁₂H₁₄F₂N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)NCCCC

InChI:

InChI=1/C12H14F2N2O2/c1-2-3-6-15-11(17)12(18)16-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9302 kcal/mol

Physical Properties
Molecular Weight: 256.252 g/mol	logS: -3.3937	SlogP: 1.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0177729	Sterimol/B1: 2.50287	Sterimol/B2: 2.99797	Sterimol/B3: 3.36904
Sterimol/B4: 4.66619	Sterimol/L: 17.3777

Surface and Volume Properties
Accessible surface: 489.39	Positive charged surface: 291.753	Negative charged surface: 197.637	Volume: 228.125
Hydrophobic surface: 368.013	Hydrophilic surface: 121.377

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.