MMsINC Database Search


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MMsINC code: MMs00636171

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO2/c16-12-3-1-2-4-13(12)22-9-14(21)20-11-7-5-10(6-8-11)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)=94.5181 kcal/mol

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

Topological Properties
Globularity: 0.0143799	Sterimol/B1: 2.54706	Sterimol/B2: 2.84097	Sterimol/B3: 2.89451
Sterimol/B4: 6.19738	Sterimol/L: 17.5033

Surface and Volume Properties
Accessible surface: 534.88	Positive charged surface: 220.02	Negative charged surface: 314.86	Volume: 267.375
Hydrophobic surface: 383.94	Hydrophilic surface: 150.94

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.