MMsINC Database Search


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MMsINC code: MMs03088424

Type: Neutral
Formula: C₂₃H₁₇ClF₃NO

SMILES:

Clc1cc2c(n(CCOc3ccccc3)c(C(F)(F)F)c2-c2ccccc2)cc1

InChI:

InChI=1/C23H17ClF3NO/c24-17-11-12-20-19(15-17)21(16-7-3-1-4-8-16)22(23(25,26)27)28(20)13-14-29-18-9-5-2-6-10-18/h1-12,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4497 kcal/mol

Physical Properties
Molecular Weight: 415.842 g/mol	logS: -7.78365	SlogP: 7.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0954699	Sterimol/B1: 2.64104	Sterimol/B2: 3.74796	Sterimol/B3: 4.59944
Sterimol/B4: 9.23163	Sterimol/L: 17.4817

Surface and Volume Properties
Accessible surface: 649.248	Positive charged surface: 289.909	Negative charged surface: 354.494	Volume: 366.875
Hydrophobic surface: 567.698	Hydrophilic surface: 81.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.