MMsINC Database Search


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MMsINC code: MMs00498104

Type: Ionized
Formula: C₁₈H₁₇FNO₄-

SMILES:

Fc1ccccc1C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C18H18FNO4/c1-2-24-13-9-7-12(8-10-13)16(11-17(21)22)20-18(23)14-5-3-4-6-15(14)19/h3-10,16H,2,11H2,1H3,(H,20,23)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6285 kcal/mol

Physical Properties
Molecular Weight: 330.335 g/mol	logS: -4.10969	SlogP: 1.931	Reactive groups: 0

Topological Properties
Globularity: 0.0921434	Sterimol/B1: 3.14201	Sterimol/B2: 3.27181	Sterimol/B3: 4.34584
Sterimol/B4: 8.47017	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 586.621	Positive charged surface: 318.744	Negative charged surface: 267.877	Volume: 308.25
Hydrophobic surface: 440.661	Hydrophilic surface: 145.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00498103
CHEMBLOCK-ZINC00105066