MMsINC Database Search


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MMsINC code: MMs00677605

Type: Neutral
Formula: C₁₈H₁₄ClF₃N₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C(F)(F)F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6023 kcal/mol

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

Topological Properties
Globularity: 0.0508591	Sterimol/B1: 2.70435	Sterimol/B2: 2.98637	Sterimol/B3: 4.27209
Sterimol/B4: 5.74581	Sterimol/L: 18.5131

Surface and Volume Properties
Accessible surface: 583.255	Positive charged surface: 246.86	Negative charged surface: 336.396	Volume: 315.625
Hydrophobic surface: 431.345	Hydrophilic surface: 151.91

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.