MMsINC Database Search


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MMsINC code: MMs00116247

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)c1ccccc1OCC)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2/c1-2-23-14-6-4-3-5-11(14)15(22)21-13-9-10(16(18,19)20)7-8-12(13)17/h3-9H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8196 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.5233	SlogP: 5.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0330017	Sterimol/B1: 2.1235	Sterimol/B2: 2.66561	Sterimol/B3: 3.67154
Sterimol/B4: 8.86171	Sterimol/L: 13.8758

Surface and Volume Properties
Accessible surface: 549.231	Positive charged surface: 243.975	Negative charged surface: 305.256	Volume: 286
Hydrophobic surface: 398.436	Hydrophilic surface: 150.795

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.