MMsINC Database Search


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MMsINC code: MMs00114343

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C18H17FN2O3/c19-14-3-1-2-4-15(14)20-7-9-21(10-8-20)18(22)13-5-6-16-17(11-13)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)=159.566 kcal/mol

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

Topological Properties
Globularity: 0.0975299	Sterimol/B1: 2.53681	Sterimol/B2: 3.97469	Sterimol/B3: 5.40032
Sterimol/B4: 5.55719	Sterimol/L: 16.4412

Surface and Volume Properties
Accessible surface: 552.818	Positive charged surface: 353.716	Negative charged surface: 199.103	Volume: 295.25
Hydrophobic surface: 452.831	Hydrophilic surface: 99.987

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.