MMsINC Database Search


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

MMsINC code: MMs00052354

Type: Neutral
Formula: C₁₁H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)NCCO

InChI:

InChI=1/C11H13FN2O3/c12-9-3-1-8(2-4-9)11(17)14-7-10(16)13-5-6-15/h1-4,15H,5-7H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5739 kcal/mol

Physical Properties
Molecular Weight: 240.234 g/mol	logS: -1.79602	SlogP: -0.336	Reactive groups: 0

Topological Properties
Globularity: 0.0132649	Sterimol/B1: 2.49865	Sterimol/B2: 2.7861	Sterimol/B3: 2.82289
Sterimol/B4: 5.32562	Sterimol/L: 16.1515

Surface and Volume Properties
Accessible surface: 465.167	Positive charged surface: 292.889	Negative charged surface: 172.278	Volume: 214.5
Hydrophobic surface: 319.62	Hydrophilic surface: 145.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.