MMsINC Database Search


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MMsINC code: MMs01645189

Type: Neutral
Formula: C₁₆H₁₈FNO₂

SMILES:

Fc1ccccc1COc1ccc(cc1OC)CNC

InChI:

InChI=1/C16H18FNO2/c1-18-10-12-7-8-15(16(9-12)19-2)20-11-13-5-3-4-6-14(13)17/h3-9,18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9576 kcal/mol

Physical Properties
Molecular Weight: 275.323 g/mol	logS: -3.28902	SlogP: 3.6655	Reactive groups: 0

Topological Properties
Globularity: 0.0212911	Sterimol/B1: 2.4902	Sterimol/B2: 3.32363	Sterimol/B3: 3.3548
Sterimol/B4: 6.83622	Sterimol/L: 17.0077

Surface and Volume Properties
Accessible surface: 538.188	Positive charged surface: 377.021	Negative charged surface: 161.167	Volume: 272
Hydrophobic surface: 498.578	Hydrophilic surface: 39.61

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

MMs01645190
ENAMINE-ZINC05910022