MMsINC Database Search


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MMsINC code: MMs00699723

Type: Neutral
Formula: C₁₈H₁₇ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)CCCOc2ccccc2OC)cc1C(F)(F)F

InChI:

InChI=1/C18H17ClF3NO3/c1-25-15-5-2-3-6-16(15)26-10-4-7-17(24)23-12-8-9-14(19)13(11-12)18(20,21)22/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9513 kcal/mol

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

Topological Properties
Globularity: 0.0172696	Sterimol/B1: 2.53237	Sterimol/B2: 3.04786	Sterimol/B3: 3.4067
Sterimol/B4: 7.40691	Sterimol/L: 19.5724

Surface and Volume Properties
Accessible surface: 635.004	Positive charged surface: 340.986	Negative charged surface: 294.018	Volume: 327.375
Hydrophobic surface: 484.876	Hydrophilic surface: 150.128

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.