MMsINC Database Search


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MMsINC code: MMs00117762

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1ccc(cc1NC(=O)CCOc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2125 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.55643	SlogP: 3.85014	Reactive groups: 0

Topological Properties
Globularity: 0.0136901	Sterimol/B1: 2.51258	Sterimol/B2: 3.01553	Sterimol/B3: 3.34251
Sterimol/B4: 5.71009	Sterimol/L: 17.8699

Surface and Volume Properties
Accessible surface: 561.57	Positive charged surface: 336.23	Negative charged surface: 225.34	Volume: 280.875
Hydrophobic surface: 516.287	Hydrophilic surface: 45.283

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.