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ACROSORGANICS-ZINC00156027

MMsINC code: MMs00005350

Type: Neutral
Formula: C₈H₆F₂O₂

SMILES:

Fc1cccc(F)c1CC(O)=O

InChI:

InChI=1/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.13 g/mol	logS: -2.00571	SlogP: 1.59187	Reactive groups: 0

Topological Properties
Globularity: 0.108711	Sterimol/B1: 3.00398	Sterimol/B2: 3.15158	Sterimol/B3: 3.8642
Sterimol/B4: 3.86478	Sterimol/L: 10.6556

Surface and Volume Properties
Accessible surface: 326.3	Positive charged surface: 162.714	Negative charged surface: 163.586	Volume: 140.625
Hydrophobic surface: 235.631	Hydrophilic surface: 90.669

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

MMs00005351
ACROSORGANICS-ZINC00156027