MMsINC Database Search


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

MMsINC code: MMs00020086

Type: Neutral
Formula: C₁₃H₈F₂O

SMILES:

Fc1cc(cc(F)c1)C(=O)c1ccccc1

InChI:

InChI=1/C13H8F2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6737 kcal/mol

Physical Properties
Molecular Weight: 218.202 g/mol	logS: -4.04765	SlogP: 3.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0336237	Sterimol/B1: 2.60993	Sterimol/B2: 2.69513	Sterimol/B3: 3.54152
Sterimol/B4: 4.99092	Sterimol/L: 12.4968

Surface and Volume Properties
Accessible surface: 397.91	Positive charged surface: 178.589	Negative charged surface: 219.32	Volume: 194.125
Hydrophobic surface: 362.416	Hydrophilic surface: 35.494

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.