MMsINC Database Search


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MMsINC code: MMs00645293

Type: Neutral
Formula: C₁₆H₁₆FNO₃

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OCC)\C=N\O

InChI:

InChI=1/C16H16FNO3/c1-2-20-16-9-13(10-18-19)5-8-15(16)21-11-12-3-6-14(17)7-4-12/h3-10,19H,2,11H2,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2692 kcal/mol

Physical Properties
Molecular Weight: 289.306 g/mol	logS: -3.69706	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.0572547	Sterimol/B1: 2.30084	Sterimol/B2: 3.61683	Sterimol/B3: 3.62284
Sterimol/B4: 9.06692	Sterimol/L: 16.9222

Surface and Volume Properties
Accessible surface: 556.646	Positive charged surface: 340.678	Negative charged surface: 215.968	Volume: 275.125
Hydrophobic surface: 425.567	Hydrophilic surface: 131.079

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.