MMsINC Database Search


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MMsINC code: MMs00023082

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1cc(O)c(cc1)C(OC)=O

InChI:

InChI=1/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1977 kcal/mol

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.69964	SlogP: 1.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0175976	Sterimol/B1: 2.33538	Sterimol/B2: 2.41088	Sterimol/B3: 3.72575
Sterimol/B4: 4.47555	Sterimol/L: 11.3713

Surface and Volume Properties
Accessible surface: 339.073	Positive charged surface: 212.298	Negative charged surface: 126.775	Volume: 147.125
Hydrophobic surface: 262.414	Hydrophilic surface: 76.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.