MMsINC Database Search


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MMsINC code: MMs02293171

Type: Neutral
Formula: C₉H₆F₆O₃

SMILES:

FC1(F)C(OC(O)C(F)(F)C1(F)F)c1occc1

InChI:

InChI=1/C9H6F6O3/c10-7(11)5(4-2-1-3-17-4)18-6(16)8(12,13)9(7,14)15/h1-3,5-6,16H/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7799 kcal/mol

Physical Properties
Molecular Weight: 276.132 g/mol	logS: -3.1897	SlogP: 3.9304	Reactive groups: 0

Topological Properties
Globularity: 0.151374	Sterimol/B1: 3.0812	Sterimol/B2: 3.51016	Sterimol/B3: 3.96441
Sterimol/B4: 4.34121	Sterimol/L: 11.7782

Surface and Volume Properties
Accessible surface: 392.167	Positive charged surface: 124.454	Negative charged surface: 267.713	Volume: 181.5
Hydrophobic surface: 162.656	Hydrophilic surface: 229.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.