MMsINC Database Search


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MMsINC code: MMs00057023

Type: Tautomer
Formula: C₁₀H₈F₂O₂

SMILES:

FC(F)/C(/O)=C\C(=O)c1ccccc1

InChI:

InChI=1/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,14H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6577 kcal/mol

Physical Properties
Molecular Weight: 198.168 g/mol	logS: -2.3978	SlogP: 2.9962	Reactive groups: 1

Topological Properties
Globularity: 0.0130647	Sterimol/B1: 2.31379	Sterimol/B2: 2.6233	Sterimol/B3: 3.57831
Sterimol/B4: 3.95889	Sterimol/L: 12.3502

Surface and Volume Properties
Accessible surface: 367.98	Positive charged surface: 162.744	Negative charged surface: 205.236	Volume: 168.875
Hydrophobic surface: 231.447	Hydrophilic surface: 136.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00057021
APOLLO-ZINC04243029