MMsINC Database Search


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MMsINC code: MMs01632375

Type: Neutral
Formula: C₁₆H₁₆FNO₄

SMILES:

Fc1ccccc1OCC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16FNO4/c1-20-14-8-7-11(9-15(14)21-2)18-16(19)10-22-13-6-4-3-5-12(13)17/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)=108.409 kcal/mol

Physical Properties
Molecular Weight: 305.305 g/mol	logS: -3.82743	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0176243	Sterimol/B1: 2.04183	Sterimol/B2: 2.60254	Sterimol/B3: 2.98017
Sterimol/B4: 7.52235	Sterimol/L: 17.9231

Surface and Volume Properties
Accessible surface: 560.702	Positive charged surface: 378.849	Negative charged surface: 181.854	Volume: 278.75
Hydrophobic surface: 490.146	Hydrophilic surface: 70.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.