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ACROSORGANICS-ZINC00388531

MMsINC code: MMs00007053

Type: Ionized
Formula: C₈H₅F₂O₂-

SMILES:

Fc1cc(F)ccc1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2613 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.122 g/mol	logS: -2.26616	SlogP: 0.25717	Reactive groups: 0

Topological Properties
Globularity: 0.093101	Sterimol/B1: 2.47076	Sterimol/B2: 2.89232	Sterimol/B3: 3.39514
Sterimol/B4: 5.26667	Sterimol/L: 9.98458

Surface and Volume Properties
Accessible surface: 319.372	Positive charged surface: 127.274	Negative charged surface: 192.097	Volume: 138.75
Hydrophobic surface: 234.077	Hydrophilic surface: 85.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00007052
ACROSORGANICS-ZINC00388531