MMsINC Database Search


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MMsINC code: MMs02100495

Type: Neutral
Formula: C₁₉H₁₁ClF₃NO₃

SMILES:

Clc1ccc(cc1)C(=O)c1ncc(cc1Oc1ccc(O)cc1)C(F)(F)F

InChI:

InChI=1/C19H11ClF3NO3/c20-13-3-1-11(2-4-13)18(26)17-16(9-12(10-24-17)19(21,22)23)27-15-7-5-14(25)6-8-15/h1-10,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.186 kcal/mol

Physical Properties
Molecular Weight: 393.748 g/mol	logS: -5.56407	SlogP: 5.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0426456	Sterimol/B1: 2.45307	Sterimol/B2: 3.48587	Sterimol/B3: 3.49706
Sterimol/B4: 8.37902	Sterimol/L: 18.0954

Surface and Volume Properties
Accessible surface: 591.958	Positive charged surface: 255.985	Negative charged surface: 335.973	Volume: 318.75
Hydrophobic surface: 400.532	Hydrophilic surface: 191.426

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.