MMsINC Database Search


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

MMsINC code: MMs00057181

Type: Neutral
Formula: C₉H₆F₄O₂

SMILES:

Fc1cc(cc(c1)C(F)(F)F)CC(O)=O

InChI:

InChI=1/C9H6F4O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.202 kcal/mol

Physical Properties
Molecular Weight: 222.137 g/mol	logS: -2.76728	SlogP: 2.78307	Reactive groups: 0

Topological Properties
Globularity: 0.102303	Sterimol/B1: 2.57341	Sterimol/B2: 3.39022	Sterimol/B3: 3.62837
Sterimol/B4: 5.45255	Sterimol/L: 11.0512

Surface and Volume Properties
Accessible surface: 369.683	Positive charged surface: 144.936	Negative charged surface: 224.747	Volume: 164.125
Hydrophobic surface: 171.95	Hydrophilic surface: 197.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00057182
APOLLO-ZINC04265140