MMsINC Database Search


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MMsINC code: MMs00536145

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(OCCCC)ccc1

InChI:

InChI=1/C17H18FNO2/c1-2-3-11-21-16-6-4-5-15(12-16)19-17(20)13-7-9-14(18)10-8-13/h4-10,12H,2-3,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4642 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.74443	SlogP: 4.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0168293	Sterimol/B1: 2.55813	Sterimol/B2: 2.89497	Sterimol/B3: 2.92283
Sterimol/B4: 7.29038	Sterimol/L: 19.0571

Surface and Volume Properties
Accessible surface: 566.001	Positive charged surface: 335.435	Negative charged surface: 230.567	Volume: 281.875
Hydrophobic surface: 500.049	Hydrophilic surface: 65.952

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.