MMsINC Database Search


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MMsINC code: MMs03724241

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1cc2c(NC(=O)C(OC2(C#CC2CC2)C(F)(F)F)CC)cc1

InChI:

InChI=1/C17H15ClF3NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-6,9-10,14H,2-4H2,1H3,(H,22,23)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.36 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -6.37572	SlogP: 4.98971	Reactive groups: 0

Topological Properties
Globularity: 0.281546	Sterimol/B1: 2.46179	Sterimol/B2: 3.58135	Sterimol/B3: 4.70628
Sterimol/B4: 8.60729	Sterimol/L: 12.8363

Surface and Volume Properties
Accessible surface: 546.639	Positive charged surface: 260.216	Negative charged surface: 286.423	Volume: 297
Hydrophobic surface: 352.432	Hydrophilic surface: 194.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.