MMsINC Database Search


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MMsINC code: MMs00022990

Type: Ionized
Formula: C₈H₃ClF₃O₃-

SMILES:

Clc1cc(ccc1OC(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C8H4ClF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6726 kcal/mol

Physical Properties
Molecular Weight: 239.556 g/mol	logS: -3.53835	SlogP: 2.022	Reactive groups: 0

Topological Properties
Globularity: 0.0217586	Sterimol/B1: 2.52361	Sterimol/B2: 2.59682	Sterimol/B3: 2.60057
Sterimol/B4: 6.34241	Sterimol/L: 11.8981

Surface and Volume Properties
Accessible surface: 365.04	Positive charged surface: 82.6592	Negative charged surface: 282.381	Volume: 166
Hydrophobic surface: 165.958	Hydrophilic surface: 199.082

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

search links for this molecule:

Parent related molecule:

MMs00022989
ALFAAESAR-ZINC02382246