MMsINC Database Search


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MMsINC code: MMs00043807

Type: Neutral
Formula: C₈H₆F₂O₂

SMILES:

Fc1cc(F)ccc1OC(=O)C

InChI:

InChI=1/C8H6F2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.809 kcal/mol

Physical Properties
Molecular Weight: 172.13 g/mol	logS: -2.32836	SlogP: 1.8901	Reactive groups: 0

Topological Properties
Globularity: 0.0441503	Sterimol/B1: 2.59225	Sterimol/B2: 3.10311	Sterimol/B3: 3.59252
Sterimol/B4: 3.89657	Sterimol/L: 11.1971

Surface and Volume Properties
Accessible surface: 340.903	Positive charged surface: 160.936	Negative charged surface: 179.967	Volume: 142.625
Hydrophobic surface: 298.722	Hydrophilic surface: 42.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.