MMsINC Database Search


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MMsINC code: MMs03076711

Type: Neutral
Formula: C₁₇H₉ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(C#Cc2ccccc2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C17H9ClF3NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2206 kcal/mol

Physical Properties
Molecular Weight: 351.711 g/mol	logS: -6.29961	SlogP: 5.44281	Reactive groups: 0

Topological Properties
Globularity: 0.0676983	Sterimol/B1: 2.84029	Sterimol/B2: 4.42539	Sterimol/B3: 5.45909
Sterimol/B4: 5.58997	Sterimol/L: 14.5113

Surface and Volume Properties
Accessible surface: 534.949	Positive charged surface: 189.906	Negative charged surface: 345.042	Volume: 281.75
Hydrophobic surface: 361.708	Hydrophilic surface: 173.241

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.