MMsINC Database Search


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MMsINC code: MMs02856027

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)COC(=O)c1ccc(NCCC)cc1

InChI:

InChI=1/C17H26N2O4/c1-2-7-18-15-5-3-14(4-6-15)17(21)23-13-16(20)12-19-8-10-22-11-9-19/h3-6,16,18,20H,2,7-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5655 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -2.05449	SlogP: -0.0587	Reactive groups: 0

Topological Properties
Globularity: 0.0275813	Sterimol/B1: 2.21325	Sterimol/B2: 3.27395	Sterimol/B3: 3.52574
Sterimol/B4: 7.93136	Sterimol/L: 19.7797

Surface and Volume Properties
Accessible surface: 623.777	Positive charged surface: 485.532	Negative charged surface: 138.245	Volume: 329
Hydrophobic surface: 487.401	Hydrophilic surface: 136.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02856026
PUBCHEM-ZINC02020730