MMsINC Database Search


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MMsINC code: MMs03339213

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(ccc1OC)CNC(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2/c1-23-14-6-5-10(7-13(14)17)9-21-15(22)11-3-2-4-12(8-11)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)=74.0729 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.14013	SlogP: 4.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0545792	Sterimol/B1: 2.99616	Sterimol/B2: 3.28551	Sterimol/B3: 5.37527
Sterimol/B4: 5.6676	Sterimol/L: 17.5983

Surface and Volume Properties
Accessible surface: 564.502	Positive charged surface: 261.877	Negative charged surface: 302.624	Volume: 284.75
Hydrophobic surface: 407.621	Hydrophilic surface: 156.881

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.