MMsINC Database Search


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MMsINC code: MMs02550214

Type: Neutral
Formula: C₁₃H₁₀F₂O

SMILES:

Fc1cc(ccc1F)C(O)c1ccccc1

InChI:

InChI=1/C13H10F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13,16H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9675 kcal/mol

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

Topological Properties
Globularity: 0.180489	Sterimol/B1: 2.19988	Sterimol/B2: 3.68579	Sterimol/B3: 3.85393
Sterimol/B4: 5.15812	Sterimol/L: 11.9455

Surface and Volume Properties
Accessible surface: 406.607	Positive charged surface: 184.213	Negative charged surface: 222.394	Volume: 200.875
Hydrophobic surface: 368.279	Hydrophilic surface: 38.328

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.