MMsINC Database Search


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MMsINC code: MMs00002358

Type: Neutral
Formula: C₁₁H₈F₃NO₂

SMILES:

FC(F)(F)c1cc2[nH]c(cc2cc1)C(OC)=O

InChI:

InChI=1/C11H8F3NO2/c1-17-10(16)9-4-6-2-3-7(11(12,13)14)5-8(6)15-9/h2-5,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8547 kcal/mol

Physical Properties
Molecular Weight: 243.184 g/mol	logS: -3.26598	SlogP: 3.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0144622	Sterimol/B1: 2.63769	Sterimol/B2: 2.63899	Sterimol/B3: 2.84882
Sterimol/B4: 5.0674	Sterimol/L: 13.9372

Surface and Volume Properties
Accessible surface: 420.296	Positive charged surface: 200.861	Negative charged surface: 214.022	Volume: 195.375
Hydrophobic surface: 244.624	Hydrophilic surface: 175.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.