MMsINC Database Search


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

MMsINC code: MMs02122861

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O1CCN(CC1)CC(O)COc1ccc(cc1)CC(=O)N

InChI:

InChI=1/C15H22N2O4/c16-15(19)9-12-1-3-14(4-2-12)21-11-13(18)10-17-5-7-20-8-6-17/h1-4,13,18H,5-11H2,(H2,16,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3896 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.73568	SlogP: -0.21373	Reactive groups: 0

Topological Properties
Globularity: 0.0452761	Sterimol/B1: 2.7913	Sterimol/B2: 2.92622	Sterimol/B3: 4.41503
Sterimol/B4: 4.7183	Sterimol/L: 18.5533

Surface and Volume Properties
Accessible surface: 567.452	Positive charged surface: 432.956	Negative charged surface: 134.497	Volume: 283.875
Hydrophobic surface: 400.747	Hydrophilic surface: 166.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02122862
KEYORGANICS-ZINC04105093