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APOLLO-ZINC01682844

MMsINC code: MMs00049776

Type: Ionized
Formula: C₆H₃FNO₂-

SMILES:

Fc1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C6H4FNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7157 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.093 g/mol	logS: -0.96283	SlogP: -0.4158	Reactive groups: 0

Topological Properties
Globularity: 1.12497e-08	Sterimol/B1: 2.09714	Sterimol/B2: 2.09748	Sterimol/B3: 2.50666
Sterimol/B4: 4.71904	Sterimol/L: 9.53013

Surface and Volume Properties
Accessible surface: 278.59	Positive charged surface: 114.932	Negative charged surface: 163.659	Volume: 113.125
Hydrophobic surface: 153.389	Hydrophilic surface: 125.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00049775
APOLLO-ZINC01682844