MMsINC Database Search


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

MMsINC code: MMs03370968

Type: Neutral
Formula: C₁₀H₁₁F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O)C(O)C

InChI:

InChI=1/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2227 kcal/mol

Physical Properties
Molecular Weight: 220.19 g/mol	logS: -2.33712	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0842694	Sterimol/B1: 2.85568	Sterimol/B2: 2.87562	Sterimol/B3: 3.55467
Sterimol/B4: 5.3545	Sterimol/L: 11.7951

Surface and Volume Properties
Accessible surface: 390.975	Positive charged surface: 175.549	Negative charged surface: 215.426	Volume: 184.5
Hydrophobic surface: 198.805	Hydrophilic surface: 192.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.