MMsINC Database Search


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MMsINC code: MMs00091659

Type: Ionized
Formula: C₁₇H₁₅FNO₄-

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H16FNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7728 kcal/mol

Physical Properties
Molecular Weight: 316.308 g/mol	logS: -3.78248	SlogP: 1.5409	Reactive groups: 0

Topological Properties
Globularity: 0.119385	Sterimol/B1: 2.24233	Sterimol/B2: 3.34796	Sterimol/B3: 4.25702
Sterimol/B4: 8.38735	Sterimol/L: 15.3687

Surface and Volume Properties
Accessible surface: 557.163	Positive charged surface: 303.923	Negative charged surface: 253.24	Volume: 290.25
Hydrophobic surface: 424.35	Hydrophilic surface: 132.813

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

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Parent related molecule:

MMs00091658
ASINEX-ZINC00203399