MMsINC Database Search


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

MMsINC code: MMs02552056

Type: Neutral
Formula: C₁₂H₇F₃O₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C12H7F3O3/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0298 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.55758	SlogP: 3.9751	Reactive groups: 0

Topological Properties
Globularity: 0.00908598	Sterimol/B1: 2.15437	Sterimol/B2: 2.71259	Sterimol/B3: 2.81657
Sterimol/B4: 5.18849	Sterimol/L: 14.0469

Surface and Volume Properties
Accessible surface: 432.576	Positive charged surface: 170.873	Negative charged surface: 261.703	Volume: 201.625
Hydrophobic surface: 219.473	Hydrophilic surface: 213.103

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

MMs02552057
OAKWOOD-ZINC04294436