MMsINC Database Search


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MMsINC code: MMs01734522

Type: Ionized
Formula: C₁₆H₂₂NO₅+

SMILES:

O1CC[NH+](CC1)C(C(C(OC)=O)C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H21NO5/c1-20-15(18)13(16(19)21-2)14(12-6-4-3-5-7-12)17-8-10-22-11-9-17/h3-7,13-14H,8-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8101 kcal/mol

Physical Properties
Molecular Weight: 308.354 g/mol	logS: -2.09624	SlogP: -0.2995	Reactive groups: 0

Topological Properties
Globularity: 0.340761	Sterimol/B1: 3.04255	Sterimol/B2: 3.64309	Sterimol/B3: 5.83372
Sterimol/B4: 8.43493	Sterimol/L: 13.0513

Surface and Volume Properties
Accessible surface: 534.495	Positive charged surface: 420.364	Negative charged surface: 114.13	Volume: 300.125
Hydrophobic surface: 467.8	Hydrophilic surface: 66.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01734521
IBS-ZINC00294588