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MMsINC code: MMs02548980

Type: Neutral
Formula: C₁₂H₁₂F₂O₂

SMILES:

FC(F)C(=O)\C=C(/O)\c1ccc(cc1)CC

InChI:

InChI=1/C12H12F2O2/c1-2-8-3-5-9(6-4-8)10(15)7-11(16)12(13)14/h3-7,12,15H,2H2,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.664 kcal/mol

Physical Properties
Molecular Weight: 226.222 g/mol	logS: -3.38694	SlogP: 3.40197	Reactive groups: 1

Topological Properties
Globularity: 0.0338532	Sterimol/B1: 2.05489	Sterimol/B2: 3.05731	Sterimol/B3: 3.44845
Sterimol/B4: 4.60053	Sterimol/L: 14.7808

Surface and Volume Properties
Accessible surface: 432.608	Positive charged surface: 224.129	Negative charged surface: 208.479	Volume: 204.125
Hydrophobic surface: 269.623	Hydrophilic surface: 162.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02548981 OAKWOOD-ZINC04243709	MMs02548982 OAKWOOD-ZINC04243709	MMs02548984 OAKWOOD-ZINC04243709
MMs02548983 OAKWOOD-ZINC04243709