MMsINC Database Search


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

MMsINC code: MMs01871270

Type: Ionized
Formula: C₁₇H₂₂NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)CC(=O)C)c2OC

InChI:

InChI=1/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h7,13H,4-6,8-9H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6274 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -1.85519	SlogP: 0.56957	Reactive groups: 1

Topological Properties
Globularity: 0.367112	Sterimol/B1: 2.14317	Sterimol/B2: 3.06602	Sterimol/B3: 6.31197
Sterimol/B4: 8.88662	Sterimol/L: 12.7061

Surface and Volume Properties
Accessible surface: 536.929	Positive charged surface: 435.846	Negative charged surface: 101.083	Volume: 303
Hydrophobic surface: 431.565	Hydrophilic surface: 105.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01871265
IBS-ZINC03881427