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COMBIBLOCK-ZINC02577882

MMsINC code: MMs01120326

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1c(cccc1OC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.69964	SlogP: 1.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0127003	Sterimol/B1: 2.37402	Sterimol/B2: 2.37511	Sterimol/B3: 3.26306
Sterimol/B4: 4.89849	Sterimol/L: 11.6544

Surface and Volume Properties
Accessible surface: 337.058	Positive charged surface: 210.111	Negative charged surface: 126.946	Volume: 144.75
Hydrophobic surface: 235.035	Hydrophilic surface: 102.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01120327
COMBIBLOCK-ZINC02577882