MMsINC Database Search


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MMsINC code: MMs01451591

Type: Neutral
Formula: C₁₆H₁₆FNO₃

SMILES:

Fc1ccccc1OCCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H16FNO3/c1-12(19)18-13-6-8-14(9-7-13)20-10-11-21-16-5-3-2-4-15(16)17/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4217 kcal/mol

Physical Properties
Molecular Weight: 289.306 g/mol	logS: -3.78441	SlogP: 3.2419	Reactive groups: 0

Topological Properties
Globularity: 0.0292811	Sterimol/B1: 2.93358	Sterimol/B2: 3.38948	Sterimol/B3: 3.42553
Sterimol/B4: 4.1682	Sterimol/L: 19.0203

Surface and Volume Properties
Accessible surface: 549.745	Positive charged surface: 329.749	Negative charged surface: 219.996	Volume: 272
Hydrophobic surface: 487.173	Hydrophilic surface: 62.572

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.