MMsINC Database Search


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MMsINC code: MMs03061490

Type: Neutral
Formula: C₁₁H₁₁ClF₃N

SMILES:

Clc1ccc(cc1C(F)(F)F)C1NCCC1

InChI:

InChI=1/C11H11ClF3N/c12-9-4-3-7(10-2-1-5-16-10)6-8(9)11(13,14)15/h3-4,6,10,16H,1-2,5H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7223 kcal/mol

Physical Properties
Molecular Weight: 249.663 g/mol	logS: -3.4686	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 0.0915182	Sterimol/B1: 3.14537	Sterimol/B2: 3.23221	Sterimol/B3: 3.2566
Sterimol/B4: 5.23205	Sterimol/L: 11.7584

Surface and Volume Properties
Accessible surface: 413.772	Positive charged surface: 196.519	Negative charged surface: 217.254	Volume: 205.5
Hydrophobic surface: 298.462	Hydrophilic surface: 115.31

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

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Ions/Tautomers related molecules

MMs03061491
PUBCHEM-ZINC03732408