MMsINC Database Search


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MMsINC code: MMs02550243

Type: Neutral
Formula: C₁₄H₁₂F₂O

SMILES:

Fc1cc(cc(F)c1)C(O)c1cc(ccc1)C

InChI:

InChI=1/C14H12F2O/c1-9-3-2-4-10(5-9)14(17)11-6-12(15)8-13(16)7-11/h2-8,14,17H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9115 kcal/mol

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

Topological Properties
Globularity: 0.147334	Sterimol/B1: 2.83926	Sterimol/B2: 3.09843	Sterimol/B3: 4.31829
Sterimol/B4: 5.72085	Sterimol/L: 12.4129

Surface and Volume Properties
Accessible surface: 433.413	Positive charged surface: 208.299	Negative charged surface: 225.115	Volume: 218.875
Hydrophobic surface: 394.771	Hydrophilic surface: 38.642

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.