MMsINC Database Search


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MMsINC code: MMs03156518

Type: Neutral
Formula: C₁₇H₂₃FN₂O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CC(CC(O)=O)(C)C

InChI:

InChI=1/C17H23FN2O3/c1-17(2,12-16(22)23)11-15(21)20-9-7-19(8-10-20)14-6-4-3-5-13(14)18/h3-6H,7-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.406 kcal/mol

Physical Properties
Molecular Weight: 322.38 g/mol	logS: -2.81458	SlogP: 2.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0740657	Sterimol/B1: 2.88937	Sterimol/B2: 3.34504	Sterimol/B3: 3.70541
Sterimol/B4: 5.47273	Sterimol/L: 17.9533

Surface and Volume Properties
Accessible surface: 555.92	Positive charged surface: 372.136	Negative charged surface: 183.784	Volume: 307.125
Hydrophobic surface: 420.167	Hydrophilic surface: 135.753

Pharmacophoric Properties
Hydrogen bond donors: 2	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.