MMsINC Database Search


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MMsINC code: MMs01082390

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1cc2OCOc2cc1

InChI:

InChI=1/C18H17FN2O3/c19-14-3-1-13(2-4-14)18(22)21-9-7-20(8-10-21)15-5-6-16-17(11-15)24-12-23-16/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.225 kcal/mol

Physical Properties
Molecular Weight: 328.343 g/mol	logS: -3.54569	SlogP: 2.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0786696	Sterimol/B1: 2.65013	Sterimol/B2: 4.5692	Sterimol/B3: 4.65376
Sterimol/B4: 5.00648	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 550.522	Positive charged surface: 348.25	Negative charged surface: 202.273	Volume: 297.625
Hydrophobic surface: 449.4	Hydrophilic surface: 101.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.