MMsINC Database Search


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MMsINC code: MMs00057021

Type: Neutral
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/h1-6,10,13H/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1764 kcal/mol

Physical Properties
Molecular Weight: 198.168 g/mol	logS: -2.3978	SlogP: 2.8396	Reactive groups: 1

Topological Properties
Globularity: 0.0121635	Sterimol/B1: 2.3718	Sterimol/B2: 2.48051	Sterimol/B3: 3.45899
Sterimol/B4: 4.46244	Sterimol/L: 12.6461

Surface and Volume Properties
Accessible surface: 377.347	Positive charged surface: 172.228	Negative charged surface: 205.119	Volume: 169.5
Hydrophobic surface: 236.218	Hydrophilic surface: 141.129

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

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Ions/Tautomers related molecules

MMs00057022 APOLLO-ZINC04243029	MMs00057025 APOLLO-ZINC04243029	MMs00057023 APOLLO-ZINC04243029
MMs00057024 APOLLO-ZINC04243029