MMsINC Database Search


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MMsINC code: MMs00656344

Type: Neutral
Formula: C₁₉H₁₄ClF₃N₂O₃

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H14ClF3N2O3/c20-11-7-8-15(14(10-11)19(21,22)23)24-16(26)6-3-9-25-17(27)12-4-1-2-5-13(12)18(25)28/h1-2,4-5,7-8,10H,3,6,9H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6794 kcal/mol

Physical Properties
Molecular Weight: 410.779 g/mol	logS: -5.80569	SlogP: 4.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0509493	Sterimol/B1: 2.96769	Sterimol/B2: 4.29783	Sterimol/B3: 4.78025
Sterimol/B4: 5.33159	Sterimol/L: 18.9842

Surface and Volume Properties
Accessible surface: 632.601	Positive charged surface: 271.683	Negative charged surface: 360.918	Volume: 335.625
Hydrophobic surface: 433.927	Hydrophilic surface: 198.674

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.