MMsINC Database Search


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

MMsINC code: MMs01310451

Type: Neutral
Formula: C₂₂H₁₇F₂NO₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2ccccc2-c2ccc(cc2)C)ccc1F

InChI:

InChI=1/C22H17F2NO3/c1-14-6-8-15(9-7-14)17-4-2-3-5-18(17)22(27)28-13-21(26)25-16-10-11-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.591 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -7.2533	SlogP: 4.73572	Reactive groups: 0

Topological Properties
Globularity: 0.0311535	Sterimol/B1: 2.18447	Sterimol/B2: 3.14048	Sterimol/B3: 3.41319
Sterimol/B4: 10.2453	Sterimol/L: 18.4893

Surface and Volume Properties
Accessible surface: 650.025	Positive charged surface: 355.39	Negative charged surface: 291.977	Volume: 345.125
Hydrophobic surface: 586.673	Hydrophilic surface: 63.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.