MMsINC Database Search


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MMsINC code: MMs00057177

Type: Neutral
Formula: C₉H₆F₄O₂

SMILES:

Fc1ccc(cc1CC(O)=O)C(F)(F)F

InChI:

InChI=1/C9H6F4O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2483 kcal/mol

Physical Properties
Molecular Weight: 222.137 g/mol	logS: -2.76728	SlogP: 2.78307	Reactive groups: 0

Topological Properties
Globularity: 0.0988547	Sterimol/B1: 3.08423	Sterimol/B2: 3.1706	Sterimol/B3: 3.43494
Sterimol/B4: 4.73734	Sterimol/L: 11.4068

Surface and Volume Properties
Accessible surface: 367.717	Positive charged surface: 144.922	Negative charged surface: 222.795	Volume: 162.5
Hydrophobic surface: 170.978	Hydrophilic surface: 196.739

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

MMs00057178
APOLLO-ZINC04265123