MMsINC Database Search


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MMsINC code: MMs00149758

Type: Neutral
Formula: C₁₈H₁₄ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C18H14ClF3N2O2/c19-15-7-6-12(9-14(15)18(20,21)22)23-17(26)11-8-16(25)24(10-11)13-4-2-1-3-5-13/h1-7,9,11H,8,10H2,(H,23,26)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5457 kcal/mol

Physical Properties
Molecular Weight: 382.769 g/mol	logS: -5.05549	SlogP: 4.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0250133	Sterimol/B1: 2.95197	Sterimol/B2: 4.01422	Sterimol/B3: 4.03446
Sterimol/B4: 4.96702	Sterimol/L: 18.4324

Surface and Volume Properties
Accessible surface: 583.873	Positive charged surface: 263.313	Negative charged surface: 320.559	Volume: 314.375
Hydrophobic surface: 415.363	Hydrophilic surface: 168.51

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.