MMsINC Database Search


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MMsINC code: MMs00679083

Type: Neutral
Formula: C₁₈H₁₃ClF₄N₂O₂

SMILES:

Clc1ccc(cc1NC(=O)C1CC(=O)N(C1)c1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C18H13ClF4N2O2/c19-14-6-1-11(18(21,22)23)8-15(14)24-17(27)10-7-16(26)25(9-10)13-4-2-12(20)3-5-13/h1-6,8,10H,7,9H2,(H,24,27)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1604 kcal/mol

Physical Properties
Molecular Weight: 400.759 g/mol	logS: -5.35047	SlogP: 4.801	Reactive groups: 0

Topological Properties
Globularity: 0.0235086	Sterimol/B1: 2.65326	Sterimol/B2: 3.80776	Sterimol/B3: 4.67404
Sterimol/B4: 5.44703	Sterimol/L: 17.5313

Surface and Volume Properties
Accessible surface: 586.898	Positive charged surface: 240.217	Negative charged surface: 346.681	Volume: 317
Hydrophobic surface: 420.008	Hydrophilic surface: 166.89

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.