MMsINC Database Search


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MMsINC code: MMs00059086

Type: Neutral
Formula: C₁₈H₁₄F₄O₂

SMILES:

Fc1cc(ccc1)C(O)(C#CC(O)(C(F)(F)F)c1ccccc1)C

InChI:

InChI=1/C18H14F4O2/c1-16(23,14-8-5-9-15(19)12-14)10-11-17(24,18(20,21)22)13-6-3-2-4-7-13/h2-9,12,23-24H,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.123 kcal/mol

Physical Properties
Molecular Weight: 338.3 g/mol	logS: -5.35468	SlogP: 4.52961	Reactive groups: 0

Topological Properties
Globularity: 0.197103	Sterimol/B1: 2.79817	Sterimol/B2: 3.60115	Sterimol/B3: 4.48721
Sterimol/B4: 7.22315	Sterimol/L: 12.3308

Surface and Volume Properties
Accessible surface: 543.724	Positive charged surface: 242.097	Negative charged surface: 301.627	Volume: 291
Hydrophobic surface: 371.711	Hydrophilic surface: 172.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.