MMsINC Database Search


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MMsINC code: MMs03137291

Type: Neutral
Formula: C₈H₆ClF₃O

SMILES:

Clc1ccc(cc1)C(O)C(F)(F)F

InChI:

InChI=1/C8H6ClF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8935 kcal/mol

Physical Properties
Molecular Weight: 210.582 g/mol	logS: -2.97318	SlogP: 3.4511	Reactive groups: 0

Topological Properties
Globularity: 0.122487	Sterimol/B1: 2.46304	Sterimol/B2: 2.86984	Sterimol/B3: 3.40109
Sterimol/B4: 4.97311	Sterimol/L: 11.5576

Surface and Volume Properties
Accessible surface: 348.674	Positive charged surface: 109.369	Negative charged surface: 239.304	Volume: 158.5
Hydrophobic surface: 213.254	Hydrophilic surface: 135.42

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.