MMsINC Database Search


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MMsINC code: MMs00493508

Type: Neutral
Formula: C₁₁H₆F₂O₂

SMILES:

Fc1c(c2c(cc1F)cccc2)C(O)=O

InChI:

InChI=1/C11H6F2O2/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5601 kcal/mol

Physical Properties
Molecular Weight: 208.163 g/mol	logS: -3.82212	SlogP: 2.8162	Reactive groups: 0

Topological Properties
Globularity: 0.0336839	Sterimol/B1: 2.66371	Sterimol/B2: 3.07385	Sterimol/B3: 3.56279
Sterimol/B4: 5.86431	Sterimol/L: 10.1249

Surface and Volume Properties
Accessible surface: 371.302	Positive charged surface: 152.668	Negative charged surface: 207.564	Volume: 170.5
Hydrophobic surface: 281.829	Hydrophilic surface: 89.473

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

MMs00493509
CHEMBLOCK-ZINC00068614