MMsINC Database Search


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MMsINC code: MMs01507940

Type: Neutral
Formula: C₁₆H₁₆FNO₃

SMILES:

Fc1cc(C)c(NC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H16FNO3/c1-11-9-12(17)3-8-15(11)18-16(19)10-21-14-6-4-13(20-2)5-7-14/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7064 kcal/mol

Physical Properties
Molecular Weight: 289.306 g/mol	logS: -3.93752	SlogP: 3.16022	Reactive groups: 0

Topological Properties
Globularity: 0.0125328	Sterimol/B1: 2.05624	Sterimol/B2: 2.19872	Sterimol/B3: 3.16438
Sterimol/B4: 6.71968	Sterimol/L: 18.4332

Surface and Volume Properties
Accessible surface: 538.548	Positive charged surface: 334.02	Negative charged surface: 204.528	Volume: 271.25
Hydrophobic surface: 483.982	Hydrophilic surface: 54.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.