MMsINC Database Search


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MMsINC code: MMs00051183

Type: Neutral
Formula: C₉H₆F₄O₃

SMILES:

FC(F)(Oc1ccccc1C(O)=O)C(F)F

InChI:

InChI=1/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6695 kcal/mol

Physical Properties
Molecular Weight: 238.136 g/mol	logS: -2.69207	SlogP: 3.4613	Reactive groups: 0

Topological Properties
Globularity: 0.0358101	Sterimol/B1: 2.60133	Sterimol/B2: 2.67467	Sterimol/B3: 3.30283
Sterimol/B4: 6.4941	Sterimol/L: 11.1573

Surface and Volume Properties
Accessible surface: 382.51	Positive charged surface: 158.905	Negative charged surface: 223.606	Volume: 172.125
Hydrophobic surface: 164.994	Hydrophilic surface: 217.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00051184
APOLLO-ZINC02243252