MMsINC Database Search


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MMsINC code: MMs02550212

Type: Neutral
Formula: C₁₃H₁₀F₂O

SMILES:

Fc1cc(ccc1)C(O)c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.077 kcal/mol

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

Topological Properties
Globularity: 0.17954	Sterimol/B1: 2.54804	Sterimol/B2: 2.59838	Sterimol/B3: 4.65363
Sterimol/B4: 5.06166	Sterimol/L: 11.713

Surface and Volume Properties
Accessible surface: 403.044	Positive charged surface: 182.982	Negative charged surface: 220.062	Volume: 201.125
Hydrophobic surface: 364.932	Hydrophilic surface: 38.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.