MMsINC Database Search


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MMsINC code: MMs00079698

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1cc(NC(=O)COc2ccc(cc2)CCC)ccc1

InChI:

InChI=1/C17H18FNO2/c1-2-4-13-7-9-16(10-8-13)21-12-17(20)19-15-6-3-5-14(18)11-15/h3,5-11H,2,4,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0237 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -5.23103	SlogP: 3.79567	Reactive groups: 0

Topological Properties
Globularity: 0.0188428	Sterimol/B1: 2.43602	Sterimol/B2: 3.27099	Sterimol/B3: 3.48622
Sterimol/B4: 4.78146	Sterimol/L: 19.3457

Surface and Volume Properties
Accessible surface: 559.611	Positive charged surface: 337.719	Negative charged surface: 221.892	Volume: 281.875
Hydrophobic surface: 482.381	Hydrophilic surface: 77.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.