MMsINC Database Search


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MMsINC code: MMs01523132

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1cc(NC(=O)CCCOc2ccc(cc2)C)ccc1

InChI:

InChI=1/C17H18FNO2/c1-13-7-9-16(10-8-13)21-11-3-6-17(20)19-15-5-2-4-14(18)12-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4771 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.28428	SlogP: 3.93182	Reactive groups: 0

Topological Properties
Globularity: 0.0114427	Sterimol/B1: 2.63715	Sterimol/B2: 2.70242	Sterimol/B3: 3.28507
Sterimol/B4: 4.53144	Sterimol/L: 19.7061

Surface and Volume Properties
Accessible surface: 572.855	Positive charged surface: 342.768	Negative charged surface: 230.087	Volume: 284.875
Hydrophobic surface: 522.788	Hydrophilic surface: 50.067

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.