MMsINC Database Search


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MMsINC code: MMs00661478

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)COc2ccccc2OC)cc1

InChI:

InChI=1/C16H13ClF3NO3/c1-23-13-4-2-3-5-14(13)24-9-15(22)21-12-7-6-10(17)8-11(12)16(18,19)20/h2-8H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.744 kcal/mol

Physical Properties
Molecular Weight: 359.731 g/mol	logS: -5.27291	SlogP: 4.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0223336	Sterimol/B1: 2.52804	Sterimol/B2: 2.63203	Sterimol/B3: 3.29908
Sterimol/B4: 7.36992	Sterimol/L: 16.9824

Surface and Volume Properties
Accessible surface: 571.272	Positive charged surface: 270.273	Negative charged surface: 300.999	Volume: 292.875
Hydrophobic surface: 429.279	Hydrophilic surface: 141.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.