MMsINC Database Search


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MMsINC code: MMs00773597

Type: Ionized
Formula: C₂₁H₁₇FNO₃-

SMILES:

Fc1ccc(cc1)COc1ccccc1CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H18FNO3/c22-18-9-5-15(6-10-18)14-26-20-4-2-1-3-17(20)13-23-19-11-7-16(8-12-19)21(24)25/h1-12,23H,13-14H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0955 kcal/mol

Physical Properties
Molecular Weight: 350.369 g/mol	logS: -5.29235	SlogP: 3.9131	Reactive groups: 0

Topological Properties
Globularity: 0.0729488	Sterimol/B1: 2.52968	Sterimol/B2: 3.62854	Sterimol/B3: 3.65229
Sterimol/B4: 11.7158	Sterimol/L: 15.6559

Surface and Volume Properties
Accessible surface: 625.636	Positive charged surface: 310.946	Negative charged surface: 314.69	Volume: 331.625
Hydrophobic surface: 514.929	Hydrophilic surface: 110.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00773596
CHEMBRIDGE-ZINC04621977