MMsINC Database Search


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MMsINC code: MMs01344883

Type: Neutral
Formula: C₁₉H₁₇ClF₃NO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2ccc(cc2)C(F)(F)F)=O)(C)C)cc1

InChI:

InChI=1/C19H17ClF3NO4/c1-18(2,28-15-9-5-13(20)6-10-15)17(26)27-11-16(25)24-14-7-3-12(4-8-14)19(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.996 kcal/mol

Physical Properties
Molecular Weight: 415.795 g/mol	logS: -6.28512	SlogP: 5.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0536841	Sterimol/B1: 2.23557	Sterimol/B2: 3.48965	Sterimol/B3: 4.87074
Sterimol/B4: 7.55277	Sterimol/L: 19.305

Surface and Volume Properties
Accessible surface: 651.779	Positive charged surface: 292.777	Negative charged surface: 359.001	Volume: 345.625
Hydrophobic surface: 442.255	Hydrophilic surface: 209.524

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.