MMsINC Database Search


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

MMsINC code: MMs00611250

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(F)c(F)cc2)C)cc1

InChI:

InChI=1/C16H14ClF2NO2/c1-9-7-11(17)3-6-15(9)22-10(2)16(21)20-12-4-5-13(18)14(19)8-12/h3-8,10H,1-2H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3628 kcal/mol

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

Topological Properties
Globularity: 0.0557115	Sterimol/B1: 2.06731	Sterimol/B2: 3.03028	Sterimol/B3: 4.12115
Sterimol/B4: 6.66664	Sterimol/L: 17.5282

Surface and Volume Properties
Accessible surface: 546.656	Positive charged surface: 255.425	Negative charged surface: 291.23	Volume: 281.75
Hydrophobic surface: 490.225	Hydrophilic surface: 56.431

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.