MMsINC Database Search


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

MMsINC code: MMs03305736

Type: Ionized
Formula: C₁₆H₂₇N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccccc1NC(OCCC)=O

InChI:

InChI=1/C16H26N2O4/c1-4-9-21-16(20)18-14-7-5-6-8-15(14)22-11-13(19)10-17-12(2)3/h5-8,12-13,17,19H,4,9-11H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0339 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.43758	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.030482	Sterimol/B1: 2.54974	Sterimol/B2: 3.27155	Sterimol/B3: 3.40869
Sterimol/B4: 11.4354	Sterimol/L: 16.6356

Surface and Volume Properties
Accessible surface: 639.185	Positive charged surface: 466.337	Negative charged surface: 172.848	Volume: 321
Hydrophobic surface: 478.648	Hydrophilic surface: 160.537

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:

MMs03305735
PUBCHEM-ZINC05555258