MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02087741

Type: Neutral
Formula: C₁₃H₁₇FN₂O₄

SMILES:

Fc1cc(NC(=O)CC(NCCCO)C(O)=O)ccc1

InChI:

InChI=1/C13H17FN2O4/c14-9-3-1-4-10(7-9)16-12(18)8-11(13(19)20)15-5-2-6-17/h1,3-4,7,11,15,17H,2,5-6,8H2,(H,16,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3808 kcal/mol

Physical Properties
Molecular Weight: 284.287 g/mol	logS: -1.52588	SlogP: 0.5795	Reactive groups: 0

Topological Properties
Globularity: 0.076422	Sterimol/B1: 2.38049	Sterimol/B2: 3.80182	Sterimol/B3: 4.68564
Sterimol/B4: 7.43802	Sterimol/L: 14.3962

Surface and Volume Properties
Accessible surface: 531.721	Positive charged surface: 341.727	Negative charged surface: 189.994	Volume: 256.5
Hydrophobic surface: 350.844	Hydrophilic surface: 180.877

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.