MMsINC Database Search


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MMsINC code: MMs00055607

Type: Neutral
Formula: C₇H₄ClF₃O

SMILES:

Clc1cc(ccc1O)C(F)(F)F

InChI:

InChI=1/C7H4ClF3O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6939 kcal/mol

Physical Properties
Molecular Weight: 196.555 g/mol	logS: -2.81377	SlogP: 3.3759	Reactive groups: 0

Topological Properties
Globularity: 0.0458707	Sterimol/B1: 2.29363	Sterimol/B2: 2.50942	Sterimol/B3: 2.68009
Sterimol/B4: 5.8436	Sterimol/L: 9.42396

Surface and Volume Properties
Accessible surface: 329.65	Positive charged surface: 96.1893	Negative charged surface: 233.461	Volume: 140.5
Hydrophobic surface: 179.399	Hydrophilic surface: 150.251

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

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.