MMsINC Database Search


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MMsINC code: MMs02548853

Type: Neutral
Formula: C₁₃H₁₃F₃O₂

SMILES:

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

InChI:

InChI=1/C13H13F3O2/c1-8(2)9-3-5-10(6-4-9)11(17)7-12(18)13(14,15)16/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0656 kcal/mol

Physical Properties
Molecular Weight: 258.239 g/mol	logS: -4.49041	SlogP: 3.9341	Reactive groups: 1

Topological Properties
Globularity: 0.0569671	Sterimol/B1: 2.37419	Sterimol/B2: 2.59475	Sterimol/B3: 4.87504
Sterimol/B4: 4.94733	Sterimol/L: 14.8696

Surface and Volume Properties
Accessible surface: 460.753	Positive charged surface: 217.557	Negative charged surface: 243.196	Volume: 226.5
Hydrophobic surface: 249.655	Hydrophilic surface: 211.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02548854 OAKWOOD-ZINC04243658	MMs02548855 OAKWOOD-ZINC04243658	MMs02548856 OAKWOOD-ZINC04243658
MMs02548857 OAKWOOD-ZINC04243658