MMsINC Database Search


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MMsINC code: MMs00091535

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(NC(=O)CC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8434 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -3.34556	SlogP: 3.09777	Reactive groups: 0

Topological Properties
Globularity: 0.120537	Sterimol/B1: 2.39089	Sterimol/B2: 3.32901	Sterimol/B3: 4.24521
Sterimol/B4: 7.88527	Sterimol/L: 15.196

Surface and Volume Properties
Accessible surface: 543.373	Positive charged surface: 298.301	Negative charged surface: 245.073	Volume: 279.375
Hydrophobic surface: 429.262	Hydrophilic surface: 114.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00091536
ASINEX-ZINC00203012