MMsINC Database Search


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MMsINC code: MMs00050200

Type: Neutral
Formula: C₁₃H₇F₅O

SMILES:

Fc1c(C(O)c2ccccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H7F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5,13,19H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1725 kcal/mol

Physical Properties
Molecular Weight: 274.188 g/mol	logS: -4.3987	SlogP: 3.5593	Reactive groups: 0

Topological Properties
Globularity: 0.182025	Sterimol/B1: 2.17258	Sterimol/B2: 3.92452	Sterimol/B3: 4.07124
Sterimol/B4: 5.27085	Sterimol/L: 11.946

Surface and Volume Properties
Accessible surface: 417.239	Positive charged surface: 166.147	Negative charged surface: 251.092	Volume: 209.25
Hydrophobic surface: 379.2	Hydrophilic surface: 38.039

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.