MMsINC Database Search


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

MMsINC code: MMs02856829

Type: Ionized
Formula: C₁₆H₂₇N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C16H26N2O4/c1-5-21-15(20)18-12-6-8-14(9-7-12)22-11-13(19)10-17-16(2,3)4/h6-9,13,17,19H,5,10-11H2,1-4H3,(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)=35.1388 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.56302	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0471983	Sterimol/B1: 3.08585	Sterimol/B2: 3.3035	Sterimol/B3: 4.2795
Sterimol/B4: 4.8877	Sterimol/L: 20.6865

Surface and Volume Properties
Accessible surface: 624.544	Positive charged surface: 449.973	Negative charged surface: 174.571	Volume: 320.375
Hydrophobic surface: 443.341	Hydrophilic surface: 181.203

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:

MMs02856828
PUBCHEM-ZINC02021753