MMsINC Database Search


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MMsINC code: MMs00696941

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1C(F)(F)F

InChI:

InChI=1/C18H17ClF3NO3/c1-25-13-5-7-14(8-6-13)26-10-2-3-17(24)23-12-4-9-16(19)15(11-12)18(20,21)22/h4-9,11H,2-3,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1509 kcal/mol

Physical Properties
Molecular Weight: 387.785 g/mol	logS: -5.3566	SlogP: 5.4766	Reactive groups: 0

Topological Properties
Globularity: 0.0135007	Sterimol/B1: 2.68617	Sterimol/B2: 2.80365	Sterimol/B3: 3.53552
Sterimol/B4: 5.78092	Sterimol/L: 21.5825

Surface and Volume Properties
Accessible surface: 632.532	Positive charged surface: 340.162	Negative charged surface: 292.37	Volume: 327.5
Hydrophobic surface: 479.986	Hydrophilic surface: 152.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.