MMsINC Database Search


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MMsINC code: MMs02550216

Type: Neutral
Formula: C₁₃H₁₀F₂O

SMILES:

Fc1cc(ccc1)C(O)c1ccc(F)cc1

InChI:

InChI=1/C13H10F2O/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/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)=51.0128 kcal/mol

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

Topological Properties
Globularity: 0.179877	Sterimol/B1: 2.44055	Sterimol/B2: 2.67825	Sterimol/B3: 4.70307
Sterimol/B4: 5.06716	Sterimol/L: 11.943

Surface and Volume Properties
Accessible surface: 404.704	Positive charged surface: 183.39	Negative charged surface: 221.313	Volume: 201.75
Hydrophobic surface: 365.855	Hydrophilic surface: 38.849

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

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Ions/Tautomers related molecules: no related molecules available.