MMsINC Database Search


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

MMsINC code: MMs00800571

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(F)cc2F)C)cc1C

InChI:

InChI=1/C16H14ClF2NO2/c1-9-7-12(4-5-13(9)17)22-10(2)16(21)20-15-6-3-11(18)8-14(15)19/h3-8,10H,1-2H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9993 kcal/mol

Physical Properties
Molecular Weight: 325.742 g/mol	logS: -5.24362	SlogP: 4.33262	Reactive groups: 0

Topological Properties
Globularity: 0.0675801	Sterimol/B1: 2.44907	Sterimol/B2: 2.54401	Sterimol/B3: 5.56478
Sterimol/B4: 5.65753	Sterimol/L: 17.3555

Surface and Volume Properties
Accessible surface: 545.678	Positive charged surface: 258.65	Negative charged surface: 287.028	Volume: 282.125
Hydrophobic surface: 485.791	Hydrophilic surface: 59.887

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

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.