MMsINC Database Search


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MMsINC code: MMs00610128

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)COc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H13ClF3NO2/c1-10-3-2-4-12(7-10)23-9-15(22)21-14-6-5-11(17)8-13(14)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)=88.257 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.69645	SlogP: 4.99622	Reactive groups: 0

Topological Properties
Globularity: 0.0192665	Sterimol/B1: 2.53494	Sterimol/B2: 3.24449	Sterimol/B3: 3.26276
Sterimol/B4: 5.64062	Sterimol/L: 17.9006

Surface and Volume Properties
Accessible surface: 556.721	Positive charged surface: 234.613	Negative charged surface: 322.108	Volume: 286
Hydrophobic surface: 423.689	Hydrophilic surface: 133.032

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.