MMsINC Database Search


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

MMsINC code: MMs01731943

Type: Ionized
Formula: C₁₇H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1cc2c([nH]cc2CC(OC)=O)cc1

InChI:

InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-14-4-5-16-15(7-14)12(8-19-16)6-17(21)22-3/h4-5,7-8,11,13,18-20H,6,9-10H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8613 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -2.36279	SlogP: 0.59487	Reactive groups: 1

Topological Properties
Globularity: 0.0263749	Sterimol/B1: 2.90396	Sterimol/B2: 3.34381	Sterimol/B3: 5.21719
Sterimol/B4: 6.42824	Sterimol/L: 17.6951

Surface and Volume Properties
Accessible surface: 635.226	Positive charged surface: 471.65	Negative charged surface: 159.95	Volume: 324.125
Hydrophobic surface: 453.419	Hydrophilic surface: 181.807

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:

MMs01731942
IBS-ZINC00192529