MMsINC Database Search


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MMsINC code: MMs00260042

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4022 kcal/mol

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

Topological Properties
Globularity: 0.180506	Sterimol/B1: 2.89331	Sterimol/B2: 3.67389	Sterimol/B3: 4.25579
Sterimol/B4: 6.16579	Sterimol/L: 12.5635

Surface and Volume Properties
Accessible surface: 449.441	Positive charged surface: 281.856	Negative charged surface: 167.584	Volume: 237.125
Hydrophobic surface: 307.432	Hydrophilic surface: 142.009

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.