MMsINC Database Search


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MMsINC code: MMs02792467

Type: Neutral
Formula: C₁₄H₁₁F₃O

SMILES:

FC(F)(F)c1ccccc1-c1ccc(cc1)CO

InChI:

InChI=1/C14H11F3O/c15-14(16,17)13-4-2-1-3-12(13)11-7-5-10(9-18)6-8-11/h1-8,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.823 kcal/mol

Physical Properties
Molecular Weight: 252.235 g/mol	logS: -4.63883	SlogP: 4.4426	Reactive groups: 0

Topological Properties
Globularity: 0.0713623	Sterimol/B1: 2.43213	Sterimol/B2: 2.55089	Sterimol/B3: 3.53834
Sterimol/B4: 6.16915	Sterimol/L: 13.9165

Surface and Volume Properties
Accessible surface: 436.234	Positive charged surface: 218.84	Negative charged surface: 214.227	Volume: 221.25
Hydrophobic surface: 294.505	Hydrophilic surface: 141.729

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.