MMsINC Database Search


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MMsINC code: MMs01266014

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄

SMILES:

Fc1ccccc1Nc1ncccc1C(OCC(OC(C)(C)C)=O)=O

InChI:

InChI=1/C18H19FN2O4/c1-18(2,3)25-15(22)11-24-17(23)12-7-6-10-20-16(12)21-14-9-5-4-8-13(14)19/h4-10H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.404 kcal/mol

Physical Properties
Molecular Weight: 346.358 g/mol	logS: -4.12483	SlogP: 3.4628	Reactive groups: 1

Topological Properties
Globularity: 0.022248	Sterimol/B1: 2.42191	Sterimol/B2: 4.81178	Sterimol/B3: 5.44615
Sterimol/B4: 5.45772	Sterimol/L: 18.9346

Surface and Volume Properties
Accessible surface: 613.246	Positive charged surface: 384.917	Negative charged surface: 228.33	Volume: 317.875
Hydrophobic surface: 488.751	Hydrophilic surface: 124.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.