MMsINC Database Search


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MMsINC code: MMs02355033

Type: Neutral
Formula: C₈H₅F₃O₃

SMILES:

Fc1c(F)c(F)ccc1OCC(O)=O

InChI:

InChI=1/C8H5F3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.434 kcal/mol

Physical Properties
Molecular Weight: 206.119 g/mol	logS: -2.31604	SlogP: 1.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0111797	Sterimol/B1: 2.37468	Sterimol/B2: 2.37542	Sterimol/B3: 2.91812
Sterimol/B4: 5.11583	Sterimol/L: 12.3684

Surface and Volume Properties
Accessible surface: 356.328	Positive charged surface: 164.185	Negative charged surface: 192.143	Volume: 150.375
Hydrophobic surface: 246.502	Hydrophilic surface: 109.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02355034
NCID-ZINC01732269