MMsINC Database Search


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MMsINC code: MMs03724388

Type: Neutral
Formula: C₁₁H₉ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(CC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C11H9ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h3-5H,2H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0416 kcal/mol

Physical Properties
Molecular Weight: 279.645 g/mol	logS: -4.13245	SlogP: 4.8011	Reactive groups: 0

Topological Properties
Globularity: 0.15537	Sterimol/B1: 2.44135	Sterimol/B2: 4.57255	Sterimol/B3: 4.83162
Sterimol/B4: 5.03046	Sterimol/L: 10.9904

Surface and Volume Properties
Accessible surface: 409.064	Positive charged surface: 158.031	Negative charged surface: 251.033	Volume: 210.125
Hydrophobic surface: 234.442	Hydrophilic surface: 174.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.