MMsINC Database Search


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MMsINC code: MMs00434651

Type: Ionized
Formula: C₁₆H₈F₂NO₂-

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(F)cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9F2NO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8809 kcal/mol

Physical Properties
Molecular Weight: 284.241 g/mol	logS: -5.18841	SlogP: 2.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0229753	Sterimol/B1: 2.46079	Sterimol/B2: 3.16473	Sterimol/B3: 3.25055
Sterimol/B4: 6.87788	Sterimol/L: 14.7914

Surface and Volume Properties
Accessible surface: 471.714	Positive charged surface: 189.752	Negative charged surface: 271.996	Volume: 242.75
Hydrophobic surface: 372.587	Hydrophilic surface: 99.127

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

search links for this molecule:

Parent related molecule:

MMs00434650
ASINEX-ZINC05007308