MMsINC Database Search


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MMsINC code: MMs00441837

Type: Ionized
Formula: C₉H₈FO₃-

SMILES:

Fc1cc(OC(C(=O)[O-])C)ccc1

InChI:

InChI=1/C9H9FO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6772 kcal/mol

Physical Properties
Molecular Weight: 183.158 g/mol	logS: -2.31374	SlogP: 0.3429	Reactive groups: 0

Topological Properties
Globularity: 0.104119	Sterimol/B1: 2.36318	Sterimol/B2: 3.07434	Sterimol/B3: 4.701
Sterimol/B4: 4.7086	Sterimol/L: 11.5108

Surface and Volume Properties
Accessible surface: 367.663	Positive charged surface: 173.453	Negative charged surface: 194.21	Volume: 163.25
Hydrophobic surface: 255.984	Hydrophilic surface: 111.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00441836
ASINEX-ZINC06659903