MMsINC Database Search


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MMsINC code: MMs02558176

Type: Neutral
Formula: C₂₃H₁₉ClF₃NO₄

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)cc(OCC(=O)N1CCCCC1)cc2

InChI:

InChI=1/C23H19ClF3NO4/c24-15-6-4-14(5-7-15)20-21(30)17-9-8-16(12-18(17)32-22(20)23(25,26)27)31-13-19(29)28-10-2-1-3-11-28/h4-9,12H,1-3,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.299 kcal/mol

Physical Properties
Molecular Weight: 465.855 g/mol	logS: -7.24647	SlogP: 5.6999	Reactive groups: 1

Topological Properties
Globularity: 0.0248813	Sterimol/B1: 2.44818	Sterimol/B2: 3.96025	Sterimol/B3: 4.66357
Sterimol/B4: 5.36597	Sterimol/L: 22.2165

Surface and Volume Properties
Accessible surface: 701.728	Positive charged surface: 365.479	Negative charged surface: 336.248	Volume: 387.5
Hydrophobic surface: 539.647	Hydrophilic surface: 162.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.