MMsINC Database Search


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MMsINC code: MMs00616614

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO

SMILES:

Clc1ccc(NC(=O)CCc2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO/c17-14-8-7-12(10-13(14)16(18,19)20)21-15(22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4801 kcal/mol

Physical Properties
Molecular Weight: 327.733 g/mol	logS: -5.0891	SlogP: 5.24157	Reactive groups: 0

Topological Properties
Globularity: 0.0392562	Sterimol/B1: 2.97982	Sterimol/B2: 3.48835	Sterimol/B3: 3.63136
Sterimol/B4: 4.86145	Sterimol/L: 17.4997

Surface and Volume Properties
Accessible surface: 541.783	Positive charged surface: 237.538	Negative charged surface: 304.245	Volume: 276.625
Hydrophobic surface: 402.882	Hydrophilic surface: 138.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.