MMsINC Database Search


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MMsINC code: MMs03403623

Type: Neutral
Formula: C₁₁H₅ClF₃NO₂

SMILES:

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

InChI:

InChI=1/C11H5ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h1,3-5H,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7007 kcal/mol

Physical Properties
Molecular Weight: 275.613 g/mol	logS: -4.52212	SlogP: 4.02431	Reactive groups: 0

Topological Properties
Globularity: 0.187999	Sterimol/B1: 2.077	Sterimol/B2: 3.07561	Sterimol/B3: 4.77919
Sterimol/B4: 7.25099	Sterimol/L: 10.2172

Surface and Volume Properties
Accessible surface: 416.537	Positive charged surface: 116.486	Negative charged surface: 300.052	Volume: 203.5
Hydrophobic surface: 242.953	Hydrophilic surface: 173.584

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.