MMsINC Database Search


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MMsINC code: MMs03675655

Type: Neutral
Formula: C₁₀H₉ClF₃NO

SMILES:

Clc1cc(ccc1)CCNC(=O)C(F)(F)F

InChI:

InChI=1/C10H9ClF3NO/c11-8-3-1-2-7(6-8)4-5-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2523 kcal/mol

Physical Properties
Molecular Weight: 251.635 g/mol	logS: -3.40976	SlogP: 2.98087	Reactive groups: 0

Topological Properties
Globularity: 0.0665591	Sterimol/B1: 2.42109	Sterimol/B2: 3.30819	Sterimol/B3: 3.35543
Sterimol/B4: 5.9377	Sterimol/L: 13.6892

Surface and Volume Properties
Accessible surface: 435.367	Positive charged surface: 161.909	Negative charged surface: 273.457	Volume: 198.125
Hydrophobic surface: 272.737	Hydrophilic surface: 162.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.