MMsINC Database Search


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MMsINC code: MMs02550240

Type: Neutral
Formula: C₁₄H₁₂F₂O

SMILES:

Fc1cc(ccc1F)C(O)c1cc(ccc1)C

InChI:

InChI=1/C14H12F2O/c1-9-3-2-4-10(7-9)14(17)11-5-6-12(15)13(16)8-11/h2-8,14,17H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5773 kcal/mol

Physical Properties
Molecular Weight: 234.245 g/mol	logS: -3.98768	SlogP: 3.45042	Reactive groups: 0

Topological Properties
Globularity: 0.153377	Sterimol/B1: 2.68965	Sterimol/B2: 2.94722	Sterimol/B3: 4.35589
Sterimol/B4: 5.84347	Sterimol/L: 12.265

Surface and Volume Properties
Accessible surface: 433.488	Positive charged surface: 209.899	Negative charged surface: 223.589	Volume: 218.375
Hydrophobic surface: 395.012	Hydrophilic surface: 38.476

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.