MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00051083

Type: Ionized
Formula: C₈H₃ClF₃O₂-

SMILES:

Clc1cc(C(F)(F)F)c(cc1)C(=O)[O-]

InChI:

InChI=1/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)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)=31.2674 kcal/mol

Physical Properties
Molecular Weight: 223.557 g/mol	logS: -3.40557	SlogP: 2.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0520174	Sterimol/B1: 2.49711	Sterimol/B2: 2.6037	Sterimol/B3: 4.14507
Sterimol/B4: 4.61217	Sterimol/L: 9.6999

Surface and Volume Properties
Accessible surface: 344.772	Positive charged surface: 74.0133	Negative charged surface: 270.759	Volume: 154
Hydrophobic surface: 179.298	Hydrophilic surface: 165.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00051082
APOLLO-ZINC02243106