MMsINC Database Search


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MMsINC code: MMs00051967

Type: Neutral
Formula: C₁₁H₁₀F₄O₂

SMILES:

Fc1cc(ccc1CC(OCC)=O)C(F)(F)F

InChI:

InChI=1/C11H10F4O2/c1-2-17-10(16)5-7-3-4-8(6-9(7)12)11(13,14)15/h3-4,6H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8198 kcal/mol

Physical Properties
Molecular Weight: 250.191 g/mol	logS: -3.50682	SlogP: 3.26157	Reactive groups: 1

Topological Properties
Globularity: 0.0680746	Sterimol/B1: 2.87858	Sterimol/B2: 3.53303	Sterimol/B3: 3.88951
Sterimol/B4: 3.92373	Sterimol/L: 14.5669

Surface and Volume Properties
Accessible surface: 439.793	Positive charged surface: 214.519	Negative charged surface: 225.273	Volume: 199.75
Hydrophobic surface: 279.247	Hydrophilic surface: 160.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.