MMsINC Database Search


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MMsINC code: MMs02282258

Type: Neutral
Formula: C₁₀H₉ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)CC)C(F)(F)F

InChI:

InChI=1/C10H9ClF3NO/c1-2-9(16)15-8-5-6(10(12,13)14)3-4-7(8)11/h3-5H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2288 kcal/mol

Physical Properties
Molecular Weight: 251.635 g/mol	logS: -3.58694	SlogP: 4.0188	Reactive groups: 0

Topological Properties
Globularity: 0.0358654	Sterimol/B1: 2.54974	Sterimol/B2: 2.99932	Sterimol/B3: 3.41781
Sterimol/B4: 6.51631	Sterimol/L: 12.3074

Surface and Volume Properties
Accessible surface: 420.096	Positive charged surface: 170.31	Negative charged surface: 249.786	Volume: 197.75
Hydrophobic surface: 260.901	Hydrophilic surface: 159.195

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.