MMsINC Database Search


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MMsINC code: MMs00260043

Type: Neutral
Formula: C₁₃H₁₅FN₂O₃

SMILES:

Fc1ccccc1CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C13H15FN2O3/c14-10-4-2-1-3-9(10)8-16-6-5-15-13(19)11(16)7-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1514 kcal/mol

Physical Properties
Molecular Weight: 266.272 g/mol	logS: -1.75048	SlogP: 0.8672	Reactive groups: 0

Topological Properties
Globularity: 0.193921	Sterimol/B1: 3.42912	Sterimol/B2: 3.76557	Sterimol/B3: 3.99182
Sterimol/B4: 5.80928	Sterimol/L: 12.5329

Surface and Volume Properties
Accessible surface: 441.98	Positive charged surface: 288.591	Negative charged surface: 153.389	Volume: 238.875
Hydrophobic surface: 305.163	Hydrophilic surface: 136.817

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.