MMsINC Database Search


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

MMsINC code: MMs02550217

Type: Neutral
Formula: C₁₃H₁₀F₂O

SMILES:

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

InChI:

InChI=1/C13H10F2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8,13,16H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3034 kcal/mol

Physical Properties
Molecular Weight: 220.218 g/mol	logS: -3.51376	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.17862	Sterimol/B1: 2.11787	Sterimol/B2: 3.79638	Sterimol/B3: 3.926
Sterimol/B4: 5.13143	Sterimol/L: 11.7104

Surface and Volume Properties
Accessible surface: 403.562	Positive charged surface: 181.818	Negative charged surface: 221.744	Volume: 200.75
Hydrophobic surface: 365.462	Hydrophilic surface: 38.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.