MMsINC Database Search


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MMsINC code: MMs00584065

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C15H11ClF3NO2/c16-11-4-6-13(7-5-11)22-9-14(21)20-12-3-1-2-10(8-12)15(17,18)19/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.063 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -5.22253	SlogP: 4.6878	Reactive groups: 0

Topological Properties
Globularity: 0.0189268	Sterimol/B1: 2.19414	Sterimol/B2: 2.81573	Sterimol/B3: 3.72239
Sterimol/B4: 6.04843	Sterimol/L: 17.6112

Surface and Volume Properties
Accessible surface: 535.125	Positive charged surface: 214.642	Negative charged surface: 320.483	Volume: 269
Hydrophobic surface: 380.343	Hydrophilic surface: 154.782

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

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Ions/Tautomers related molecules: no related molecules available.