MMsINC Database Search


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

MMsINC code: MMs00910045

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₂

SMILES:

Clc1cc(F)c(F)cc1C(=O)NCCOCc1ccccc1

InChI:

InChI=1/C16H14ClF2NO2/c17-13-9-15(19)14(18)8-12(13)16(21)20-6-7-22-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6551 kcal/mol

Physical Properties
Molecular Weight: 325.742 g/mol	logS: -4.7658	SlogP: 3.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0790945	Sterimol/B1: 2.68134	Sterimol/B2: 3.09642	Sterimol/B3: 4.29801
Sterimol/B4: 7.17835	Sterimol/L: 15.0651

Surface and Volume Properties
Accessible surface: 565.167	Positive charged surface: 289.153	Negative charged surface: 276.014	Volume: 282.25
Hydrophobic surface: 523.118	Hydrophilic surface: 42.049

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.