MMsINC Database Search


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

MMsINC code: MMs02122860

Type: Ionized
Formula: C₁₅H₂₃N₂O₄+

SMILES:

O1CC[NH+](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)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6948 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -1.71129	SlogP: -1.63083	Reactive groups: 0

Topological Properties
Globularity: 0.058801	Sterimol/B1: 2.38669	Sterimol/B2: 2.62867	Sterimol/B3: 4.57885
Sterimol/B4: 5.18336	Sterimol/L: 18.1048

Surface and Volume Properties
Accessible surface: 564.302	Positive charged surface: 437.874	Negative charged surface: 126.428	Volume: 291.75
Hydrophobic surface: 392.033	Hydrophilic surface: 172.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02122859
KEYORGANICS-ZINC04105092