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APOLLO-ZINC04243029

MMsINC code: MMs00057022

Type: Tautomer
Formula: C₁₀H₈F₂O₂

SMILES:

FC(F)C(=O)CC(=O)c1ccccc1

InChI:

InChI=1/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4153 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 198.168 g/mol	logS: -2.43117	SlogP: 2.5135	Reactive groups: 1

Topological Properties
Globularity: 0.0183345	Sterimol/B1: 2.33648	Sterimol/B2: 2.57135	Sterimol/B3: 3.47361
Sterimol/B4: 4.32172	Sterimol/L: 12.7773

Surface and Volume Properties
Accessible surface: 378.247	Positive charged surface: 175.456	Negative charged surface: 202.791	Volume: 170.125
Hydrophobic surface: 234.22	Hydrophilic surface: 144.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00057021
APOLLO-ZINC04243029