MMsINC Database Search


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MMsINC code: MMs00628431

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(OC(C(=O)Nc2cc(ccc2)C(F)(F)F)C)ccc1

InChI:

InChI=1/C16H13ClF3NO2/c1-10(23-14-7-3-5-12(17)9-14)15(22)21-13-6-2-4-11(8-13)16(18,19)20/h2-10H,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2933 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.54974	SlogP: 5.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0591749	Sterimol/B1: 1.98444	Sterimol/B2: 4.60265	Sterimol/B3: 4.70103
Sterimol/B4: 5.62141	Sterimol/L: 17.0673

Surface and Volume Properties
Accessible surface: 551.34	Positive charged surface: 222.386	Negative charged surface: 328.954	Volume: 286.5
Hydrophobic surface: 386.782	Hydrophilic surface: 164.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.