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MMsINC code: MMs02087021

Type: Neutral
Formula: C₁₃H₁₈FN₃O₃

SMILES:

Fc1ccc(NC(=O)CC(NCCCN)C(O)=O)cc1

InChI:

InChI=1/C13H18FN3O3/c14-9-2-4-10(5-3-9)17-12(18)8-11(13(19)20)16-7-1-6-15/h2-5,11,16H,1,6-8,15H2,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0285 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -1.41978	SlogP: 0.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0753688	Sterimol/B1: 2.68128	Sterimol/B2: 4.4643	Sterimol/B3: 4.55624
Sterimol/B4: 6.75518	Sterimol/L: 14.3622

Surface and Volume Properties
Accessible surface: 535.214	Positive charged surface: 357.166	Negative charged surface: 178.048	Volume: 260.75
Hydrophobic surface: 340.831	Hydrophilic surface: 194.383

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02087022
IFLAB-ZINC05257919