MMsINC Database Search


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MMsINC code: MMs03400458

Type: Neutral
Formula: C₁₉H₁₉ClF₃NO₄

SMILES:

Clc1cc(cnc1Oc1ccc(OC(C(OCCCC)=O)C)cc1)C(F)(F)F

InChI:

InChI=1/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0513 kcal/mol

Physical Properties
Molecular Weight: 417.811 g/mol	logS: -5.84151	SlogP: 5.9682	Reactive groups: 0

Topological Properties
Globularity: 0.0344463	Sterimol/B1: 2.88213	Sterimol/B2: 3.41348	Sterimol/B3: 4.28581
Sterimol/B4: 6.63589	Sterimol/L: 20.7812

Surface and Volume Properties
Accessible surface: 697.704	Positive charged surface: 369.978	Negative charged surface: 327.726	Volume: 355.25
Hydrophobic surface: 500.87	Hydrophilic surface: 196.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.