MMsINC Database Search


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MMsINC code: MMs00050098

Type: Neutral
Formula: C₉H₈F₄O

SMILES:

FC(F)(Oc1ccc(cc1)C)C(F)F

InChI:

InChI=1/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.102 kcal/mol

Physical Properties
Molecular Weight: 208.154 g/mol	logS: -3.19659	SlogP: 4.07152	Reactive groups: 0

Topological Properties
Globularity: 0.0337352	Sterimol/B1: 2.61223	Sterimol/B2: 2.66382	Sterimol/B3: 3.24372
Sterimol/B4: 4.39963	Sterimol/L: 12.2373

Surface and Volume Properties
Accessible surface: 374.302	Positive charged surface: 157.765	Negative charged surface: 216.537	Volume: 164.75
Hydrophobic surface: 239.325	Hydrophilic surface: 134.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.