MMsINC Database Search


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MMsINC code: MMs02546642

Type: Neutral
Formula: C₁₀H₈F₂O₃

SMILES:

Fc1cc(F)ccc1C(=O)CC(OC)=O

InChI:

InChI=1/C10H8F2O3/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6535 kcal/mol

Physical Properties
Molecular Weight: 214.167 g/mol	logS: -2.56984	SlogP: 1.7106	Reactive groups: 1

Topological Properties
Globularity: 0.0127551	Sterimol/B1: 2.375	Sterimol/B2: 2.37585	Sterimol/B3: 3.76834
Sterimol/B4: 4.18887	Sterimol/L: 13.9992

Surface and Volume Properties
Accessible surface: 396.898	Positive charged surface: 231.481	Negative charged surface: 165.418	Volume: 180.5
Hydrophobic surface: 326.411	Hydrophilic surface: 70.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.