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ACROSORGANICS-ZINC00165667

MMsINC code: MMs00006366

Type: Ionized
Formula: C₇H₅FNO₂-

SMILES:

Fc1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4781 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.12 g/mol	logS: -1.63059	SlogP: -0.2286	Reactive groups: 0

Topological Properties
Globularity: 2.12418e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09776	Sterimol/B3: 3.30828
Sterimol/B4: 5.13257	Sterimol/L: 9.25505

Surface and Volume Properties
Accessible surface: 299.767	Positive charged surface: 136.587	Negative charged surface: 163.179	Volume: 127.5
Hydrophobic surface: 170.769	Hydrophilic surface: 128.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00006365
ACROSORGANICS-ZINC00165667