MMsINC Database Search


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MMsINC code: MMs00488654

Type: Ionized
Formula: C₂₁H₁₅FNO₃-

SMILES:

Fc1ccc(cc1)COc1ccc(cc1)\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H16FNO3/c22-18-7-1-16(2-8-18)14-26-20-11-3-15(4-12-20)13-23-19-9-5-17(6-10-19)21(24)25/h1-13H,14H2,(H,24,25)/p-1/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2096 kcal/mol

Physical Properties
Molecular Weight: 348.353 g/mol	logS: -5.65273	SlogP: 3.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0278339	Sterimol/B1: 2.43819	Sterimol/B2: 3.13753	Sterimol/B3: 4.20098
Sterimol/B4: 4.85644	Sterimol/L: 22.0907

Surface and Volume Properties
Accessible surface: 629.13	Positive charged surface: 315.784	Negative charged surface: 313.346	Volume: 329
Hydrophobic surface: 516.97	Hydrophilic surface: 112.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00488653
CHEMBLOCK-ZINC00050194