MMsINC Database Search


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MMsINC code: MMs01296389

Type: Neutral
Formula: C₁₅H₁₈Cl₃FN₂O

SMILES:

ClC(Cl)(Cl)C(NC(=O)N1CCCCC1)c1cc(F)c(cc1)C

InChI:

InChI=1/C15H18Cl3FN2O/c1-10-5-6-11(9-12(10)19)13(15(16,17)18)20-14(22)21-7-3-2-4-8-21/h5-6,9,13H,2-4,7-8H2,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6338 kcal/mol

Physical Properties
Molecular Weight: 367.679 g/mol	logS: -4.8836	SlogP: 5.25632	Reactive groups: 0

Topological Properties
Globularity: 0.0833454	Sterimol/B1: 2.65211	Sterimol/B2: 3.12823	Sterimol/B3: 4.9764
Sterimol/B4: 7.4008	Sterimol/L: 15.1592

Surface and Volume Properties
Accessible surface: 553.745	Positive charged surface: 287.033	Negative charged surface: 266.712	Volume: 309.5
Hydrophobic surface: 395.125	Hydrophilic surface: 158.62

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

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Ions/Tautomers related molecules: no related molecules available.